A modelling assessment of the physicochemical properties and environmental fate of emerging and novel per- and polyfluoroalkyl substances.
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1 Supplementary data A modelling assessment of the physicochemical properties and environmental fate of emerging and novel per- and polyfluoroalkyl substances. Melissa Ines Gomis 1, Zhanyun Wang 2, Martin Scheringer 2, Ian T. Cousins 1, 1 Department of Applied Environmental Science (ITM), Stockholm University, SE Stockholm, Sweden 2 Institute for Chemical and Bioengineering, ETH Zurich, CH-8093 Zurich, Switzerland 1
2 Table A1. Chemical formula and SMILE string of the 22 fluorinated alternatives. Compound s number Chemical formula SMILE Fluorinated alternatives replacing PFOA Adona C7H2F12O4 C(F)(F)(C(F)(F)C(F)(F)OC(F)(F)F)OC(F)C(F)(F)C(=O)O GenX C6HF11O3 C(F)(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)O)C(F)(F)F PFTECA 1 C10HF18O5Cl C(F)(F)(Cl)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)OC(F)(C(F)(F)F)OC(F)(F)C(=O)O PFTECA 2 C11HF20O5Cl C(F)(F)(Cl)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)OC(F)(F)C(F)(C(F)(F)F)OC(F)(F)C(=O)O EEA C6HF11O4 C(F)(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)O 6:2 FTCA C7H3F13O2 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(=O)O Fluorinated alternatives replacing PFOS F-53 C8HF17O3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O F-53B C8HClF16O3 C(F)(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O EF-N C8HNF18O4 O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Fluorinated alternatives replacing 8:2 FTOH 3:1 FTOH C4H3F7O2 C(F)(F)(F)C(F)(F)C(F)(F)CO 5:1 FTOH C6H3F11O C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO Fluorinated alternatives with unknown or other predecessors PFBSaPA C14H15PF18N2S2O7 C(F)(F)(C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(C)CCOP(=O)(O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F Novec C5F12O FC(F)(F)C(F)(C(=O)C(F)(F)C(F)(F)F)C(F)(F)F Forafac C13H17F13N2O3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)NCCCN(C)(C)=O PFOTSi C11H13F13SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](OC)(OC)OC PFOTSi -(OH) C10H11F13SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](O)(OC)OC PFOTSi -(OH) 2 C9H9F13SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](O)(O)OC PFOTSi -(OH) 3 C8H7F13SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](O)(O)O RM720 C11H16F11SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC[Si](OC)(OC)OC RM720-(OH) C10H14F11SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC[Si](O)(OC)OC RM720-(OH) 2 C9H12F11SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC[Si](O)(O)OC RM720-(OH) 3 C8H10F11SiO3 C(F)(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCC[Si](O)(O)O 2
3 Table A2. Physicochemical properties for the three compound groups (alternatives, non-fluorinated analogues, legacy PFASs). The maximum and minimum molecular volume observed for the different conformers are reported. Compound s abreviation Log K AW a Fluorinated alternatives Log K OW,dry a Log K OA a Log K lipw b Log!!!!! c Distribution ratio airwater, Daw Distribution ratio octanolwater, Dow Log P L (Pa) a Log S w a (mol/l) Log S o a (mol/l) pk a d Molecular volume (Å 3 ) a min-max PFOA replacements: Adona -2,26 4,97 7,23 5,13* 1,78-8,75-1,52 1,75-2,39 3,00 0,51 303,36-311,84 GenX -2,13 4,24 6,37 4,40* 1,05-9,19-2,82 2,59-1,67 4,00 0,06 263,82-268,347 PFTECA 1-1,35 6,60 7,97 6,78* 3,41-7,85 0,10 0,41-4,63 3,00 0,50 458,33-467,54 PFTECA 2-1,24 6,79 8,02 6,97* 3,6-7,89 0,14 0,11-5,05 3,00 0,35 496,35-504,05 EEA -1,83 4,60 6,43 4,76* 1,41-8,43-2,00 2,31-2,26 0,00 0,40 276,55-281,77 6:2 FTCA -2,44 3,94 6,38 4,09* 0,75-6,62-0,24 1,02-2,93 0,00 2,82 306,95-308,25 PFOS replacements: F-53-0,96 6,97 7,92 7,15* 3,22-7,82 0,11 0,99-4,45 0,00 0,14 394,96-404,14 F-53B -1,36 7,03 8,40 7,22* 3,28-8,22 0,17 1,67-4,36 0,14 407,91-413,61 PFBSaPA -7,50 5,44 12,94 5,61* 1,69-14,4-1,44-6,80-5,70-0,33 0,12 443,61-450,50 8:2 FTOH replacements: 3:1 FTOH -1,98 1,83 3,82 1,96 3,49-0,92 0,00 12,05 169,96-170,45 5:1 FTOH -1,24 2,98 4,22 3,12 2,80-2,36 0,58 11,86 243,4-245,1 Alternatives with unknown or other predecessors: EF-N 2,40 8,19 4,79 8,39* 4,44-12,63-6,84 1,78-8,01 0,08-8,03 666,25-695,71 Novec 3,92 4,74 0,82 4,90 4,61-5,70-0,97 neutral 247,33-248,90 Forafac -10,57 0,92 11,49 1,04-5,53-1,36-0,46 13,27 499,29-503,74 PFOTSi 1,23 5,80 4,58 5,97 1,44-6,18-0,41 neutral 424,18-441,55 PFOTSi -(OH) -1,05 4,91 5,97 5,07 0,67-4,67 0,15 11,57 409,05-414,38 PFOTSi -(OH) 2-3,44 4,04 7,48 4,20-0,35-3,30 0,53 12,13 376,25-390,72 PFOTSi -(OH) 3-5,79 2,88 8,67 3,02-1,21-1,81 0,00 11,95 354,70-364,59 RM720-3,12 3,93 7,04 4,08-0,62-3,90-0,05 9,00 460,63-476,98 RM720-(OH) -5,35 3,49 8,83 3,64-2,23-3,28 0,11 11,83 433,51-443,51 RM720-(OH) 2-6,89 2,41 9,31 2,55-2,82-2,33 0,02 12,39 403,93-420,76 RM720-(OH) 3-8,48 1,61 10,09 1,74-3,57-1,49 0,07 12,21 378,58-387,52 Non-fluorinated analogues (NF-Corresponding fluorinated alternatives) NF-Adona -6,86 0,25 7,11 1,08 0,25 0,62 4,34 204,99-209,54 3
4 NF-GenX -4,25 1,42 5,68 1,29-0,86 0,61 3,72 172,33-175,08 NF-PFTECA 1-7,19 1,81 9,00-2,46-1,66 0,11 3,60 301,41-311,42 NF-PFTECA 2-7,88 1,79 9,67-3,03-1,55 0,19 3,64 326,62-336,86 NF-EEA -6,44 0,10 6,54 0,25 0,21 0,43 3,65 182,71-187,98 NF-F-53-6,23 2,50 8,72-2,27-2,44 0,04 0,36 256,16-259,08 NF-F-53B -7,56 2,15 2,57-4,89-1,78 0,32 0,36 278,46-283,42 NF-PFOS -7,23 3,04 2,35-2,20-1,37 0,00 0,38 249,9 Legacy PFASs PFOS -1,65 6,43 8,07-12,5-4,37 0,83-3, ,21 381,77 PFOA -1,93 5,3 7,23-8,43-1,20 1,73-2,73-0,14 322,47 8:2 FTOH -0,36 5,08 5,45 0,56-5,61-0,53 14,19 - a: Parameters estimated by COSMOtherm b: Log K lipw was estimated with the regression equation proposed by Endo et al. (2011): log K lipw =α log K ow + β, where α = 1.01 and β=0.12. * indicates the log K lipw that are only applicable to the undissociated fraction of the fluorinated alternatives. c: Estimated. The details on the calculation of!! are presented below. d: pk a was estimated by SPARC. Organic carbon-water partition coefficient for anionic species (!!!! ) Following Tülp et al. (2009) s methodology, the organic carbon-water partition coefficient of anionic species (!!!! ) was calculated for the 10 acidic fluorinated alternatives presented in this work. Because the functional group is one of the parameters determining!! (Ahrens et al.,!! 2011),!! of acidic alternatives containing carboxylate or sulfonate were derived from PFOA and PFOS respectively. Even though EF-N had a different functional group than the other acidic fluorinated alternatives, PFOS was also used to calculate its!!!! since its structure contains sulfonamides. The ratios between the organic carbon-water partition coefficient of the neutral species (!!! ) and!!!! of both PFOA and PFOS were then used to calculate!!!! of the corresponding acidic fluorinated alternatives following this relationship:! 1!!!!!!!!!!!!!!!!!!!!!!,!!! =!!!#$/!#$,!!!,!!!!!#$/!#$,! 4
5 Where the left side of the equation represents the properties for the acidic fluorinated alternatives and the right side represents the properties of the corresponding legacy PFASs.!!!!,! and!!#$/!#$,! were calculated from the log K OW estimated by COSMOtherm (i.e. Table A2) using the Seth et al. (1999) equation: 2!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! =!! *0.35!!!!#$/!#$,!!! was taken from the work of Higgins and Luthy (2006) who measured a!! of 2.11 l/kg for PFOA and 2.68 l/kg for PFOS at ph 7.5!!! and 6.5 respectively. Using Equation 1, the estimated ratios between!! and!! are 542 for PFOA and 1968 for PFOS. 5
6 Table A3. EPIsuite results for alternatives, PFOA, PFOS and 8:2 FTOH. Compound s abbreviation Fluorinated alternatives Half-life in air with AOPWIN a (hour) Half-life in water with BIOWIN3 b (hour) Half-life in soil with BIOWIN3 b (hour) PFOA replacements: Adona 739, GenX 740, PFTECA 1 740, PFTECA 2 740, EEA 740, :2 FTCA 726, PFOS replacements: F , F-53B 2750, PFBSaPA 27, :2 FTOH replacements: 3:1 FTOH 2026, :1 FTOH 2026, Alternatives with unknown or other predecessors: EF-N -* Novec -** Forafac 11, PFOTSi 102, PFOTSi -(OH) 60, PFOTSi -(OH) 2 42, PFOTSi -(OH) 3 33, RM720 38, RM720-(OH) 30, RM720-(OH) 2 25, RM720-(OH) 3 21, Non-fluorinated analogues (NF-Corresponding fluorinated alternatives) NF-Adona 14, NF-GenX 19,25 208,08 208,08 NF-PFTECA 1 8, NF-PFTECA 2 6, NF-PFDECA 15, NF-F-53 15, NF-F-53B 15, NF-PFOS 34,75 208,08 208,08 Legacy PFASs PFOS 2750, PFOA 740, :2 FTOH 92, a: Parameters set as molecules (OH radicals) /cm3 (Atkinson, 1985). b: Biowin 3 considers the complete breakdown of the chemical. Biodegradation in water and soil are assumed to be identical and to occur mainly under aerobic conditions. *: Could not be predicted. Like F-53(B), it is unlikely that this molecule get attacked by hydroxyl radicals. The same half-life as F-53(B) has been therefore used in the OECD tool. **: Could not be predicted. The half-life of 235 hours proposed by Jackson et al. (2011) was used in the OECD tool. 6
7 Table A4. Estimated (EPIsuite) and experimental second order degradation rate constants of several fluorinated alternatives and PFASs. Compound s name/number Atmospheric degradation rate constant (cm 3 /molecule * s) Esimated (cm 3 /(molecule * s)) Experimental Rate constant Chemical reaction involved 3:1 FTOH 1,90E-13 1,07*10-13 Second (cm 3 /(molecule * s)) Indirect Photolysis Reference Bravo et al, :1 FTOH 1,90E-13 1*10-13 Second (cm 3 /(molecule * s)) Indirect Photolysis Hurley et al., 2004 Novec - 3,1 * 10-6 to 8,2*10-7 /s First (s -1 ) Direct photolysis Jackson et al., 2011 MeFBSE 1,6* ,40*10-12 Second (cm 3 /(molecule * s)) EtFBSA 8,85* ,74 *10-13 Second (cm 3 /(molecule * s)) PFOA 7,0* ,69*10-13 Second (cm 3 /(molecule * s)) 8:2 FTOH 4,18* ,07 * Second (cm 3 /(molecule * s)) Indirect Photolysis Indirect Photolysis Indirect Photolysis Indirect Photolysis D eon et al., 2006 Martin et al., 2006 Hurley et al., 2004 Ellis et al.,
8 Table A5. P OV, CTD and TE of alternatives, PFOA, PFOS and 8:2 FTOH. Compound s abbreviation Fluorinated alternatives Overall Persistence Pov (days) Critical Travel Distance CTD b (Km) Travel Efficiency TE (%) Potential strong acids a Adona 346,25 592,68 0,0070 GenX 1038, ,31 0,0025 PFTECA , ,67 0,0554 PFTECA , ,60 0,0506 EEA 346,25 592,69 0,0146 6:2 FTCA 1038, ,19 0,8797 F , ,66 0,0595 F-53B 1038, ,15 0,0237 EF-N 1038, ,10 9,25E-7 PFBSaPA 1038, ,23 1,22E-06 Potential weak acids a 3:1 FTOH c 197, ,08 163,729 5:1 FTOH c 273, ,89 91,819 Novec c 135, ,48 0,01353 Forafac 1038, ,33 0, PFOTSi 130, ,65 0, PFOTSi -(OH) 127, ,45 0,02022 PFOTSi -(OH) 2 384,68 840,44 0, PFOTSi -(OH) , ,79 0, RM ,59 787,63 0, RM720-(OH) 1012, ,44 0, RM720-(OH) , ,76 0, RM720-(OH) , ,30 0, Legacy PFASs PFOS 1038, ,29 1,25E-06 PFOA 1038, ,04 0,0146 8:2 FTOH 351, ,71 0, a: according the pk a estimated with SPARC. b: values in italic indicate that the transport media is water. Normal values indicate a transport through air. c: experimental half-lives in air were used as input parameters (see table A3). 8
9 Figure A6. Monte Carlo analysis for A) potential strong acids alternatives and B) potential weak acids alternatives. The uncertainty contribution of the five input parameters (log K AW, log K OW, t 1/2,A, t 1/2,W and t 1/2,S to the final outputs (P OV, CTD, TE) is given for each fluorinated alternatives. A) 100% 80% 60% 40% 20% 0% POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE Adona GenX PFTECA1 PFTECA2 EEA 6:2FTCA F<53 F<53B EF<N PFBSaPA B) 100% 90% 80% 70% 60% 50% 40% 30% 20% 10% 0% POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE POV CTD TE 3:1FTOH5:1FTOH Novec Forafac PFOTSi PFOTSi< (OH) PFOTSi< (OH)2 PFOTSi< (OH)3 RM720 RM720< (OH) RM720< (OH)2 RM720< (OH)3 9
10 Figure A7. COSMOtherm σ-profiles of A) PFESAs, their non-fluorinated analogues and PFOS and B) PFECAs, their non-fluorinated analogues and PFOA.! 10
11 The local polarization charge-density, σ, occurring at the molecular surface determines the interaction energies between two molecules. COSMOtherm provides for each molecule a σ-profile depicting the amount of surface in the molecule, p(σ), corresponding to a given σ-value. The formation of H-bonds starts when σ is ± 0,79 e/å 2 (Klamt, 2005), with strong H-bond formation as σ is ± 1e/Å 2. Negative σ- values correspond to positively polar regions (H-bond donor) while positive σ-values indicate a negatively polarization (H-bond acceptor). Non-polar molecule with dominating Van der Waals forces have a pic at σ = 0. The presence of fluorine atoms in the molecule decreases the surface area that is polar as well as the charge density of the polar moieties. Strong H-bonds observed for SO 3 H and CO 2 H in the non-fluorinated analogues becomes weaker (< 1e/Å 2 ) and weak H-bonds carried out by ethers and chlorine disappears. 11
12 Table A8. Effect of pk a variability on the predicted P OV, CTD and TE. Ratios between P OV, CTD and TE (see Table A5) calculated with the pk a s from SPARC (Table A2) and P OV, CTD and TE calculated with 1) a pk a of -1, and 2) a pk a of 4. P ov,pka-1 / P ov,sparc 1) pk a = -1 2) pk a = 4 CTD pka-1 / CTD sparc TE pka -1 P ov,pka4 / CTD pka4 / TE pka4 / / TE sparc P ov,sparc CTD sparc TE sparc Adona 1,00 1,00 0,03 1,00 3,32 1,11E+03 GenX 1,00 1,00 0,12 0,99 1,30 3,64E+03 PFTECA 1 1,00 1,00 0,03 0,96 2,15 2,95E+02 PFTECA 2 1,01 1,01 0,04 0,96 2,31 3,59E+02 EEA 1,00 1,00 0,04 0,99 4,53 7,00E+02 6:2 FTCA 1,00 1,00 0,00 1,00 1, e-5 F-53 1,00 1,00 0,07 0,98 3,69 7,17E+02 F-53B 1,00 1,00 0,07 0,99 2,58 9,97E+02 PFBSaPA 1,00 1,00 0,08 1,00 1,00 7,57E+03 EF-N* 1,00 1, ,45 32,19 1,59E+07 * EF-N has the lowest estimated pk a among the acidic alternatives (-8.03). The large difference in the estimated CTDs and TEs, as shown in the table, is the result of a larger pk a gap between the SPARC value and the arbitrary values -1 and 4 compared to the other acidic alternatives. CTD and TE are highly sensitive to changes in pk a, especially when the pk a is increased to 4 and enters the environmental ph range. P OV is relatively insensitive to changes of pk a. The alternatives that have a lower estimated half-life in water and an estimated log K AW higher than -2 (see Table A2) become 2 to 4.5 times more mobile than with a pk a lower than 1. Examples are Adona, PFTECA 1, PFTECA 1, EEA, F- 53 and F-53B. Since these substances partition preferably in air as they become neutral, they are transported more rapidly than if distributed to water. Also, when the degradation half-life is higher in air than in water, the molecules are able to cover larger distances before being degraded. TE decreases with lower pk a,, while it increases 700 times or more with higher pk a. As a consequence of the protonation of strong acids when pk a increases, log K OC, which is linked to log K OW, increases and favors partitioning to suspended particles. 12
13 Table A9. Comparison with the legacy PFASs and suggestions on future experimental studies for each of the fluorinated substances. Suggested experimental studies on environmental fate are defined as according to the Monte Carlo analysis and the parameters with high uncertainty. The suggested bioaccumulation studies are defined as for the neutral fluorinated alternatives if their estimated log K OW is above 3.5 and if their structure suggest potential internal metabolism. Bioaccumulation studies for all ionic fluorinated alternatives are defined as due to the knowledge gap on their proteinophilic behavior. Alternatives to PFOA Alternatives to PFOS Alternatives to 8:2 FTOH Physicochemical properties Adona similar K AW as PFOA similar K OW than PFOA GenX PFTECA 1 PFTECA 2 EEA 6:2 FTCA F-53 F-53B similar K AW as PFOA lower K OW similar K AW as PFOA higher K OW than PFOA similar K AW as PFOA higher K OW than PFOA similar K AW as PFOA lower K OW Higher K AW as PFOA Comparison of estimated properties to legacy PFASs Suggestions on future experimental studies Pov CTD TE Environmental fate Bioaccumulation physicochemical (bio)degradation properties lower than PFOA lower than PFOA pk a elimination kinetics K AW tissue distributions lower than PFOA K OC protein-binding kinetics membrane-water partition constant same as PFOA same as PFOA higher than PFOA lower than PFOA lower than PFOA similar as PFOA lower K same as PFOA same as PFOA higher than PFOA similar as PFOS higher than PFOS same as PFOS same as PFOS Priority PFBSaPa lower than PFOS lower than PFOS half-life in air 3:1 FTOHs low # low lower than 8:2 higher than 8:2 higher than 8:2 lower K OW and K AW 5:1 FTOHs FTOH FTOH FTOH data available for half-life in air # 13#
14 # EF-N similar K AW as PFOS same as same as lower than pk a, elimination kinetics K AW half-life in air tissue distributions K OC protein-binding kinetics membrane-water partition constant Forafac lower Kaw than PFOA same as same as lower than PFOA K OW K AW low Novec lower than higher than similar to PFOA low data available for half-life in air K OW, K lipw PFOTSi higher than Alternatives replacing certain POSF- and fluorotelomerbased substances PFOTSi- (OH) PFOTSi- (OH) 2 PFOTSi- (OH) 3 higher K OW and K AW than PFOS/PFOA lower than same as similar as lower than same as higher than PFOA half-life in air half-life in air half-life in soil half-life in air K OW, K lipw internal metabolism and possible fluorinated metabolites internal metabolism and possible fluorinated metabolites RM720 lower than lower than half-life in air half-life in soil K OW, K lipw internal metabolism and RM720- (OH) RM720- (OH) 2 same as same as half-life in air possible fluorinated metabolites internal metabolism and RM720- Similar K AW as PFOA similar as PFOA possible fluorinated (OH) 3 K AW metabolites # 14#
15 References: Ahrens, L., L. Yeung, et al. (2011). Partitioning of perfluorooctanoate (PFOA), perfluorooctane sulfonate (PFOS) and perfluorooctane sulfonamide (PFOSA) between water and sediment. Chemosphere 85(5), Bravo, I., Y. Diaz-de-Mera, et al. (2010). Atmospheric chemistry of C4F9OC2H5 (HFE-7200), C4F9OCH3 (HFE-7100), C3F7OCH3 (HFE-7000) and C3F7CH2OH: temperature dependence of the kinetics of their reactions with OH radicals, atmospheric lifetimes and global warming potentials. Physical Chemistry Chemical Physics 12(19): D'Eon, J. C., M. D. Hurley, et al. (2006). Atmospheric chemistry of N-methyl perfluorobutane sulfonamidoethanol, C 4 F 9 SO 2 N(CH 3 )CH 2 CH 2 OH: Kinetics and mechanism of reaction with OH. Environmental Science & Technology 40(6): Ellis, D. A., J. W. Martin, et al. (2003). Atmospheric lifetime of fluorotelomer alcohols. Environmental Science & Technology 37(17): Higgins, C. P. and R. G. Luthy (2006). Sorption of perfluorinated surfactants on sediments. Environmental Science & Technology 40(23), Hurley, M. D., T. J. Wallington, et al. (2004). Atmospheric chemistry of fluorinated alcohols: Reaction with Cl atoms and OH radicals and atmospheric lifetimes. Journal of Physical Chemistry 108(11): Jackson, D. A., C. J. Young, et al. (2011). Atmospheric degradation of perfluoro-2-methyl-3-pentanone: photolysis, hydrolysis and hydration. Environmental Science & Technology 45(19): Klamt, A. (2003). COSMO-RS: A novel bridge from quantum chemistry to fluid phase thermodynamics. Abstracts of Papers of the American Chemical Society 226: U432-U433. Martin, J. W., D. A. Ellis, et al. (2006). Atmospheric chemistry of perfluoroalkanesulfonamides: Kinetic and product studies of the OH radical and Cl atom initiated oxidation of N-ethyl perfluorobutanesulfonamide. Environmental Science & Technology 40(3): Seth, R., D. Mackay, et al. (1999). Estimating the organic carbon partition coefficient and its variability for hydrophobic chemicals. Environmental Science & Technology 33(14), Tülp, H. C., K. Fenner, et al. (2009). ph-dependent sorption of acidic organic chemicals to soil organic matter. Environmental science & technology 43(24), # 15#
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