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CAS Num: 000079-01-6
SMILES : C(=CCL)(CL)CL
CHEM : Ethene, trichloro-
MOL FOR: C2 H1 CL3
MOL WT : 131.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.47
Log Kow (Exper. database match) = 2.42
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 84.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 72.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.66E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -84.7 deg C
BP (exp database): 87.2 deg C
VP (exp database): 6.90E+01 mm Hg (9.20E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 778.7
log Kow used: 2.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1280 mg/L (25 deg C)
Exper. Ref: HORVATH,AL ET AL. (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 755.94 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 : 2.30E-002 atm-m3/mole (2.33E+003 Pa-m3/mole)
Group Method: 1.86E-002 atm-m3/mole (1.88E+003 Pa-m3/mole)
Exper Database: 9.85E-03 atm-m3/mole (9.98E+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: 1.610E-002 atm-m3/mole (1.631E+003 Pa-m3/mole)
VP: 72.5 mm Hg (source: MPBPVP)
WS: 779 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (exp database)
Log Kaw used: -0.395 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.815
Log Koa (experimental database): 2.990
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3508
Biowin2 (Non-Linear Model) : 0.0119
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3893 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3563 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3307
Biowin6 (MITI Non-Linear Model): 0.0408
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7186
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): 9.2E+003 Pa (69 mm Hg)
Log Koa (Exp database): 2.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E-010
Octanol/air (Koa) model: 2.4E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.18E-008
Mackay model : 2.61E-008
Octanol/air (Koa) model: 1.92E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.8048 E-12 cm3/molecule-sec
Half-Life = 13.291 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.000512 E-17 cm3/molecule-sec
Half-Life = 2239.432 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.89E-008 (Junge-Pankow, Mackay avg)
1.92E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 125.9 L/kg (Kow method)
Log Koc: 2.100 (Kow method)
Experimental Log Koc: 2 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.264 (BCF = 18.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0509 days (HL = 1.124 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.375 (BCF = 23.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.375 (BAF = 23.7)
log Kow used: 2.42 (expkow database)
Volatilization from Water:
Henry LC: 0.00985 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.238 hours
Half-Life from Model Lake : 109.6 hours (4.567 days)
Removal In Wastewater Treatment:
Total removal: 79.58 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.26 percent
Total to Air: 78.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 35.4 109 1000
Water 54.2 900 1000
Soil 10.1 1.8e+003 1000
Sediment 0.261 8.1e+003 0
Persistence Time: 147 hr