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CAS Number: 105-39-5
SMILES : O=C(OCC)CCL
CHEM : Acetic acid, chloro-, ethyl ester
MOL FOR: C4 H7 CL1 O2
MOL WT : 122.55
------------------------------ 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) = 1.12
Log Kow (Exper. database match) = 0.94
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 141.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 696 (Mean VP of Antoine & Grain methods)
MP (exp database): -21 deg C
BP (exp database): 144.3 deg C
VP (exp database): 4.87E+00 mm Hg (6.49E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.547e+004
log Kow used: 0.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.94e+004 mg/L (30 deg C)
Exper. Ref: NANDA,AK & SHARMA,MM (1967)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17013 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
beta-Halo Ester
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.20E-005 atm-m3/mole (8.31E+000 Pa-m3/mole)
Group Method: 4.77E-005 atm-m3/mole (4.83E+000 Pa-m3/mole)
Exper Database: 4.06E-05 atm-m3/mole (4.11E+000 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: 5.441E-005 atm-m3/mole (5.513E+000 Pa-m3/mole)
VP: 5.22 mm Hg (source: MPBPVP)
WS: 1.55E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.94 (exp database)
Log Kaw used: -2.780 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7520
Biowin2 (Non-Linear Model) : 0.9705
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8954 (weeks )
Biowin4 (Primary Survey Model) : 3.7993 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7916
Biowin6 (MITI Non-Linear Model): 0.8420
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9657
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): 649 Pa (4.87 mm Hg)
Log Koa (Koawin est ): 3.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.62E-009
Octanol/air (Koa) model: 1.29E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.67E-007
Mackay model : 3.7E-007
Octanol/air (Koa) model: 1.03E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2113 E-12 cm3/molecule-sec
Half-Life = 8.830 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 105.962 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.68E-007 (Junge-Pankow, Mackay avg)
1.03E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.65 L/kg (MCI method)
Log Koc: 1.027 (MCI method)
Koc : 23.96 L/kg (Kow method)
Log Koc: 1.379 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.851E+000 L/mol-sec
Kb Half-Life at pH 8: 21.752 hours
Kb Half-Life at pH 7: 9.063 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -1.6687 days (HL = 0.02144 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.115 (BCF = 1.304)
Log BAF Arnot-Gobas method (upper trophic) = 0.115 (BAF = 1.304)
log Kow used: 0.94 (expkow database)
Volatilization from Water:
Henry LC: 4.06E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 17.09 hours
Half-Life from Model Lake : 279.3 hours (11.64 days)
Removal In Wastewater Treatment:
Total removal: 4.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 2.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.34 212 1000
Water 37.4 360 1000
Soil 53.1 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 351 hr