4. CHEMICAL AND PHYSICAL INFORMATION
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1 DICHLOROPROPENES CHEMICAL IDENTITY Data pertaining to the chemical identity of 1,1-, 1,2-, cis-1,3-, trans-1,3-, 2,3-, and 3,3-dichloropropene are listed in Table PHYSICAL AND CHEMICAL PROPERTIES The physical and chemical properties of 1,1-, 1,2-, cis-1,3-, trans-1,3-, 2,3-, and 3,3-dichloropropene are presented in Table 4-2.
2 DICHLOROPROPENES 186 Table 4-1. Chemical Identity of the Isomers of Dichloropropene Characteristics Chemical name Synonyms cis-1,3-dichloropropene trans-1,3-dichloropropene cis- and trans- 1,3-Dichloropropene cis-1,3-dichloropropene trans-1,3-dichloropropene (Z)-1,3-Dichloropropene; cis-1,3- propene; trans-1,3- (E)-1,3-Dichloro- dichloro-1-propene; dichloro-1-propene; cis-1,3-dichloropropylene; cis-dcp propylene; trans-1,3-dichloro- trans-dcp References 1,3-Dichloropropene Lide 2005; NIOSH ,3-Dichloropropene; ChemID 1,3-dichloro a, 2006b propene; 1,3-dichloropropylene; 1,3-D Trade names Not applicable Not applicable PIC CLOR; TRICAL; EPA 2006i TRI-CAL TRILONE II; TRI-FORM; TELONE; INLINE Chemical formula C 3 H 4 2 C 3 H 4 2 C 3 H 4 2 RTECS 2006 Chemical structure ChemID 2006a, 2006b; Lemen 2001; Lide 2005; Identification numbers: CAS registry RTECS 2006 NIOSH RTECS UC UC UC RTECS 2006 EPA hazardous waste U084 RTECS 2006 DOT/UN/NA/IMCO shipping UN/DOT 2047; IMO 3.2 UN/DOT 2047; IMO 3.2 UN/DOT 2047; IMO 3.3 DOT 2000; HSDB 2006 HSDB HSDB 2006 NCI NCI-C03985 HSDB 2006
3 DICHLOROPROPENES 187 Table 4-1. Chemical Identity of the Isomers of Dichloropropene Characteristics 1,1-Dichloropropene 1,2-Dichloropropene References Chemical name 1,1-Dichloropropene 1,2-Dichloropropene ChemID 2006c, 2006d; Lide 2005; RTECS 2006 Synonyms 1,1-Dichloro-1-propene; Propene, 1,2-dichloro-; ChemID propene, 1,1-dichloro-; 1,2-dichloropropylene; propylene 2006c, 2006d; 1,1-dichloropropylene dichloride RTECS 2006 Trade names Not applicable Not applicable Chemical formula C 3 H 4 2 C 3 H 4 2 RTECS 2006 Chemical structure ChemID 2006c, 2006d: Lide 2005 Identification numbers: CAS registry RTECS 2006 NIOSH RTECS UC UC RTECS 2006 EPA hazardous waste RTECS 2006 DOT/UN/NA/IMCO shipping UN/DOT 2047; IMO not available UN/DOT 2047; IMO 3.3 DOT 2000; HSDB 2006 HSDB Not applicable 6175 HSDB 2006 NCI HSDB 2006
4 DICHLOROPROPENES 188 Table 4-1. Chemical Identity of the Isomers of Dichloropropene Characteristics 2,3-Dichloropropene 3,3-Dichloropropene References Chemical name 2,3-Dichloropropene 3,3-Dichloropropene ChemID ; Lide 2005; Synonyms 2,3-Dichloro-1-propene; 1,2-dichloro-2-propene; 1-Propene, 3,3-dichloro ChemID propene, 2,3-dichloro-; 2,3-dichloropropylene Trade names Not applicable Not applicable Chemical formula C 3 H 4 2 C 3 H 4 2 ChemID Chemical structure ChemID Identification numbers: CAS registry ChemID NIOSH RTECS UC Not applicable HSDB 2006 EPA hazardous waste DOT/UN/NA/IMCO shipping UN/DOT 2047; IMO 3.3 UN/DOT 2047; IMO not available DOT 2000 HSDB 5222 Not applicable HSDB 2006 NCI CAS = Chemical Abstracts Service; DOT/UN/NA/IMCO -Department of Transportation/United Nations/North America/Intergovernmental Maritime Consultative Organization; EPA = Environmental Protection Agency; HSDB = Hazardous Substance Data Bank; NCI = National Cancer Institute; NIOSH = National Institute for Occupational Safety and Health; RTECS = Registry of Toxic Effects of Chemical Substances
5 DICHLOROPROPENES 189 Table 4-2. Physical and Chemical Properties of the Isomers of Dichloropropene Property cis-1,3-dichloropropene trans-1,3-dichloropropene cis- and trans- 1,3-Dichloropropene References Molecular weight RTECS 2006 Color Colorless Colorless Colorless to amber Lewis 2001; Tomlin 2003 Physical state Liquid Liquid Liquid Lewis 2001; Tomlin 2003 Melting point -84 C Verschueren 2001 Boiling point C C 108 C O Neil 2001 Density g/cm 3 at 20 C g/cm 3 at 20 C g/cm 3 at 25 C Meister et al. 2006; O Neil et al Odor Sweet, penetrating Tomlin 2003 Odor threshold Water Air 1 ppm Verschueren 2001 Solubility Water at 20 C 2.7x10 3 mg/l 2.8x10 3 mg/l 2.0x10 3 mg/l Dilling 1977; Tomlin 2003 Organic solvents Soluble in ether, benzene, and chloroform Soluble in ether, benzene, and chloroform Miscible with hydrocarbons, halogenated solvents, esters, and ketones Lide 2005; Tomlin 2003 Partition coefficients Log octanol/water Tomlin 2003 K oc 23, 25.7, 26.3, , 27.8, 27.2, Hamaker and Thompson 1972; Kenaga 1980; Kim et al. 2003b Vapor pressure 30 mm Hg at 20 C 22 mm Hg at 20 C 27.8 mm Hg at 20 C Dilling 1977; EPA 1981c Vapor density (air = 1) 3.83 Lemen 2001 Henry s law constant (atm/m 3 -molecule at 20 C) Flashpoint (open cup) 2.71x x x10-3 EPA 1987b; Leistra C (69.8 F) 21 C (69.8 F) 35 C (95 F) Lewis 2000, 2001 Conversion factors ppm (v/v) to mg/m Verschueren 2001 mg/m 3 to ppm (v/v) Verschueren 2001 Bioconcentration factor (log BCF) Explosive limits % NIOSH 2005
6 DICHLOROPROPENES 190 Table 4-2. Physical and Chemical Properties of the Isomers of Dichloropropene Property 1,1-Dichloropropene 1,2-Dichloropropene References Molecular weight RTECS 2006 Color Physical state Liquid Liquid EPA 1981c Melting point Boiling point 76.5 C 75 C Lide 2005; Verschueren 2001 Density g/cm 3 at 25 C Lide 2005 Odor Odor threshold Water Air Solubility Water at 2.7x10 3 mg/l at 25 C Gunther et al Organic solvents Soluble in ether, acetone, Soluble in ether, benzene, Lide 2005 and chloroform and chloroform Partition coefficients Log octanol/water K oc Vapor pressure 91 mm Hg at 20 C 91 mm Hg at 20 C EPA 1981c Vapor density (air=1) 3.83 Lewis 2000; Verschueren 2001 Henry s law constant (atm/m 3 -molecule at 20 C) Flashpoint Conversion factors ppm (v/v) to mg/m 3 in Verschueren 2001 air (20 C) mg/m 3 to ppm (v/v) in Verschueren 2001 air (20 C) Bioconcentration factor (log BCF) Explosive limits
7 DICHLOROPROPENES 191 Table 4-2. Physical and Chemical Properties of the Isomers of Dichloropropene Property 2,3-Dichloropropene 3,3-Dichloropropene References Molecular weight ChemID ; RTECS 2006 Color Straw-colored Verschueren 2001 Physical state Liquid Liquid Lide 2005; EPA 1981c Melting point 10 C Lide 2005; Verschueren 2001 Boiling point 94 C 84.4 C Lide 2005; EPA 1981c Density (20 C) g/cm 3 at 20 C g/cm 3 at 20 C Lide 2005; Meister et al. 2006; O Neil 2001 Odor Pungent Verschueren 2001 Odor threshold Water Air Solubility Water 2.15x10 3 mg/l at 25 C Mackay and Shiu 1981 Organic solvents Miscible in ethanol, soluble in Soluble in ether, benzene, Lide 2005; Tomlin 2003 ether, benzene, and chloroform and chloroform Partition coefficients Log octanol/water K oc Vapor pressure 45 mm Hg at 20 C 71 mm Hg at 20 C EPA 1981c Vapor density (air=1) Henry s law constant (atm/m 3 -molecule at 20 C) 3.8 Lewis 2000; Verschueren 2001 Flashpoint 10 C (50 F) Lewis 2000 Conversion factors ppm (v/v) to mg/m Verschueren 2001 mg/m 3 to ppm (v/v) Verschueren 2001 Bioconcentration factor (log BCF) Explosive limits
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