This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000079-11-8
SMILES : O=C(O)CCL
CHEM : Acetic acid, chloro-
MOL FOR: C2 H3 CL1 O2
MOL WT : 94.50
------------------------------ 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) = 0.34
Log Kow (Exper. database match) = 0.22
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 181.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.247 (Modified Grain method)
VP (Pa, 25 deg C) : 32.9 (Modified Grain method)
MP (exp database): 63 deg C
BP (exp database): 189.3 deg C
VP (exp database): 6.50E-02 mm Hg (8.67E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.154 mm Hg (25 deg C, exp database VP )
: 20.6 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.953e+005
log Kow used: 0.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.58e+005 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8124e+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 : 1.93E-007 atm-m3/mole (1.95E-002 Pa-m3/mole)
Group Method: 8.88E-008 atm-m3/mole (9.00E-003 Pa-m3/mole)
Exper Database: 9.26E-09 atm-m3/mole (9.38E-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: 1.573E-007 atm-m3/mole (1.593E-002 Pa-m3/mole)
VP: 0.247 mm Hg (source: MPBPVP)
WS: 1.95E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.22 (exp database)
Log Kaw used: -6.422 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6639
Biowin2 (Non-Linear Model) : 0.6123
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1818 (weeks )
Biowin4 (Primary Survey Model) : 3.9964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6627
Biowin6 (MITI Non-Linear Model): 0.6732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0342
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): 20.5 Pa (0.154 mm Hg)
Log Koa (Koawin est ): 6.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-007
Octanol/air (Koa) model: 1.08E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-006
Mackay model : 1.17E-005
Octanol/air (Koa) model: 8.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7862 E-12 cm3/molecule-sec
Half-Life = 13.605 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.48E-006 (Junge-Pankow, Mackay avg)
8.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.44 L/kg (MCI method)
Log Koc: 0.158 (MCI method)
Koc : 1.894 L/kg (Kow method)
Log Koc: 0.277 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9465 days (HL = 0.1131 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.038)
Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.038)
log Kow used: 0.22 (expkow database)
Volatilization from Water:
Henry LC: 9.26E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.146E+004 hours (2561 days)
Half-Life from Model Lake : 6.706E+005 hours (2.794E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.21 326 1000
Water 37.4 360 1000
Soil 62.3 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 581 hr