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CAS Number: 75-01-4
SMILES : C(=C)CL
CHEM : Ethene, chloro-
MOL FOR: C2 H3 CL1
MOL WT : 62.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 3.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -122.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.63E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -153.7 deg C
BP (exp database): -13.3 deg C
VP (exp database): 2.98E+03 mm Hg (3.97E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5631
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 8800 mg/L (25 deg C)
Exper. Ref: DELASSUS,PT & SCHMIDT,DD (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4120.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.44E-002 atm-m3/mole (4.50E+003 Pa-m3/mole)
Group Method: 5.60E-002 atm-m3/mole (5.68E+003 Pa-m3/mole)
Exper Database: 2.78E-02 atm-m3/mole (2.82E+003 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: 1.110E-002 atm-m3/mole (1.125E+003 Pa-m3/mole)
VP: 2.72E+003 mm Hg (source: MPBPVP)
WS: 5.63E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: 0.056 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6064
Biowin2 (Non-Linear Model) : 0.5667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8879 (weeks )
Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5459
Biowin6 (MITI Non-Linear Model): 0.5418
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6009
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.97E+005 Pa (2.98E+003 mm Hg)
Log Koa (Koawin est ): 1.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-012
Octanol/air (Koa) model: 8.99E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.73E-010
Mackay model : 6.04E-010
Octanol/air (Koa) model: 7.2E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5230 E-12 cm3/molecule-sec
Half-Life = 1.937 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.240 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec
Half-Life = 45.794 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.38E-010 (Junge-Pankow, Mackay avg)
7.2E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.73 L/kg (MCI method)
Log Koc: 1.337 (MCI method)
Koc : 25.44 L/kg (Kow method)
Log Koc: 1.406 (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 = 0.738 (BCF = 5.471 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5411 days (HL = 0.2877 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.689 (BCF = 4.892)
Log BAF Arnot-Gobas method (upper trophic) = 0.689 (BAF = 4.892)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 0.0278 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8234 hours (49.40 min)
Half-Life from Model Lake : 75.27 hours (3.136 days)
Removal In Wastewater Treatment:
Total removal: 91.54 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.48 percent
Total to Air: 91.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 29.9 35.7 1000
Water 66.6 360 1000
Soil 3.29 720 1000
Sediment 0.183 3.24e+003 0
Persistence Time: 92.8 hr