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CAS Number: 79-00-5
SMILES : CLCC(CL)CL
CHEM : Ethane, 1,1,2-trichloro-
MOL FOR: C2 H3 CL3
MOL WT : 133.41
------------------------------ 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) = 2.01
Log Kow (Exper. database match) = 1.89
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 20.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.74E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -36.6 deg C
BP (exp database): 113.8 deg C
VP (exp database): 2.30E+01 mm Hg (3.07E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2167
log Kow used: 1.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4590 mg/L (25 deg C)
Exper. Ref: HORVATH,AL ET AL. (1999)
Water Sol (Exper. database match) = 1100 mg/L (25 deg C)
Exper. Ref: TALIAN,SF ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2800.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.27E-003 atm-m3/mole (4.33E+002 Pa-m3/mole)
Group Method: 1.02E-004 atm-m3/mole (1.03E+001 Pa-m3/mole)
Exper Database: 8.24E-04 atm-m3/mole (8.35E+001 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: 1.669E-003 atm-m3/mole (1.691E+002 Pa-m3/mole)
VP: 20.6 mm Hg (source: MPBPVP)
WS: 2.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (exp database)
Log Kaw used: -1.473 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.363
Log Koa (experimental database): 3.400
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3499
Biowin2 (Non-Linear Model) : 0.0116
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3848 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3534 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3173
Biowin6 (MITI Non-Linear Model): 0.0515
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6522
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): 3.07E+003 Pa (23 mm Hg)
Log Koa (Exp database): 3.400
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-010
Octanol/air (Koa) model: 6.17E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-008
Mackay model : 7.83E-008
Octanol/air (Koa) model: 4.93E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2286 E-12 cm3/molecule-sec
Half-Life = 46.785 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-008 (Junge-Pankow, Mackay avg)
4.93E-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 : 43.64 L/kg (Kow method)
Log Koc: 1.640 (Kow method)
Experimental Log Koc: 1.89 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.876E-002 L/mol-sec
Kb Half-Life at pH 8: 1.171 years
Kb Half-Life at pH 7: 11.705 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.914 (BCF = 8.204 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3830 days (HL = 0.414 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.585)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.585)
log Kow used: 1.89 (expkow database)
Volatilization from Water:
Henry LC: 0.000824 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.999 hours
Half-Life from Model Lake : 118.7 hours (4.944 days)
Removal In Wastewater Treatment:
Total removal: 27.43 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.64 percent
Total to Air: 25.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 23.9 1.31e+003 1000
Water 31.7 900 1000
Soil 44.2 1.8e+003 1000
Sediment 0.152 8.1e+003 0
Persistence Time: 308 hr