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CAS Number: 79-43-6
SMILES : O=C(O)C(CL)CL
CHEM : Acetic acid, dichloro-
MOL FOR: C2 H2 CL2 O2
MOL WT : 128.94
------------------------------ 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) = 0.52
Log Kow (Exper. database match) = 0.92
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00667 (Modified Grain method)
VP (Pa, 25 deg C) : 0.89 (Modified Grain method)
MP (exp database): 198 dec deg C
BP (exp database): 194 deg C
VP (exp database): 1.79E-01 mm Hg (2.39E+001 Pa) at 25 deg C
Subcooled liquid VP: 9.2 mm Hg (25 deg C, exp database VP )
: 1.23E+003 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.776e+004
log Kow used: 0.92 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7383e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.80E-008 atm-m3/mole (6.89E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.38E-09 atm-m3/mole (8.49E-004 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: 2.997E-008 atm-m3/mole (3.037E-003 Pa-m3/mole)
VP: 0.00667 mm Hg (source: MPBPVP)
WS: 3.78E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.92 (exp database)
Log Kaw used: -6.465 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5361
Biowin2 (Non-Linear Model) : 0.1318
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9325 (weeks )
Biowin4 (Primary Survey Model) : 3.8461 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4612
Biowin6 (MITI Non-Linear Model): 0.1915
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8277
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): 1.23E+003 Pa (9.2 mm Hg)
Log Koa (Koawin est ): 7.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-009
Octanol/air (Koa) model: 5.96E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.83E-008
Mackay model : 1.96E-007
Octanol/air (Koa) model: 0.000476
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7301 E-12 cm3/molecule-sec
Half-Life = 14.650 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.42E-007 (Junge-Pankow, Mackay avg)
0.000476 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.252 L/kg (MCI method)
Log Koc: 0.353 (MCI method)
Koc : 4.62 L/kg (Kow method)
Log Koc: 0.665 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6744 days (HL = 0.2117 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.226 (BCF = 1.682)
Log BAF Arnot-Gobas method (upper trophic) = 0.226 (BAF = 1.682)
log Kow used: 0.92 (expkow database)
Volatilization from Water:
Henry LC: 8.38E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.934E+004 hours (3306 days)
Half-Life from Model Lake : 8.656E+005 hours (3.607E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.188 352 1000
Water 36.5 360 1000
Soil 63.2 720 1000
Sediment 0.0703 3.24e+003 0
Persistence Time: 588 hr