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CAS Number: 540-59-0
SMILES : C(=CCL)CL
CHEM : Ethene, 1,2-dichloro-
MOL FOR: C2 H2 CL2
MOL WT : 96.94
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.98
Log Kow (Exper. database match) = 1.86
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.09
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.00
Exper. Ref: HANSCH,C ET AL. (1995); isomer avg.
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 53.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 254 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.38E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -57 deg C
BP (exp database): 55 deg C
VP (exp database): 2.01E+02 mm Hg (2.68E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2338
log Kow used: 2.00 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6410 mg/L (25 deg C)
Exper. Ref: HORVATH,AL ET AL. (1999)
Water Sol (Exper. database match) = 4520 mg/L (25 deg C)
Exper. Ref: HORVATH,AL ET AL. (1999)
Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2153.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-002 atm-m3/mole (3.24E+003 Pa-m3/mole)
Group Method: 1.94E-002 atm-m3/mole (1.97E+003 Pa-m3/mole)
Exper Database: 4.08E-03 atm-m3/mole (4.13E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.386E-002 atm-m3/mole (1.404E+003 Pa-m3/mole)
VP: 254 mm Hg (source: MPBPVP)
WS: 2.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (exp database)
Log Kaw used: -0.778 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.778
Log Koa (experimental database): 2.560
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4786
Biowin2 (Non-Linear Model) : 0.1117
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6386 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5067 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4383
Biowin6 (MITI Non-Linear Model): 0.1833
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6597
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.68E+004 Pa (201 mm Hg)
Log Koa (Exp database): 2.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-010
Octanol/air (Koa) model: 8.91E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-009
Mackay model : 8.96E-009
Octanol/air (Koa) model: 7.13E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4872 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 2.8224 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.300 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.790 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.001789 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec [Trans-]
Half-Life = 640.478 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 320.239 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
6.5E-009 (Junge-Pankow, Mackay avg)
7.13E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 54.38 L/kg (Kow method)
Log Koc: 1.735 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.987 (BCF = 9.696 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2518 days (HL = 0.5601 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.71)
log Kow used: 2.00 (expkow database)
Volatilization from Water:
Henry LC: 0.00408 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.146 hours
Half-Life from Model Lake : 95.06 hours (3.961 days)
Removal In Wastewater Treatment:
Total removal: 62.23 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.12 percent
Total to Air: 61.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 31.7 98.7 1000
Water 52.4 900 1000
Soil 15.7 1.8e+003 1000
Sediment 0.199 8.1e+003 0
Persistence Time: 157 hr