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CAS Num: 000141-78-6
SMILES : O=C(OCC)C
CHEM : Acetic acid ethyl ester
MOL FOR: C4 H8 O2
MOL WT : 88.11
------------------------------ 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) = 0.86
Log Kow (Exper. database match) = 0.73
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 77.91 (Adapted Stein & Brown method)
Melting Pt (deg C): -82.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 98.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -83.6 deg C
BP (exp database): 77.1 deg C
VP (exp database): 9.32E+01 mm Hg (1.24E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.993e+004
log Kow used: 0.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8e+004 mg/L (25 deg C)
Exper. Ref: BANERJEE,S (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38942 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-004 atm-m3/mole (2.36E+001 Pa-m3/mole)
Group Method: 1.58E-004 atm-m3/mole (1.60E+001 Pa-m3/mole)
Exper Database: 1.34E-04 atm-m3/mole (1.36E+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: 3.808E-004 atm-m3/mole (3.858E+001 Pa-m3/mole)
VP: 98.3 mm Hg (source: MPBPVP)
WS: 2.99E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (exp database)
Log Kaw used: -2.261 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.991
Log Koa (experimental database): 2.700
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8798
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1447 (weeks )
Biowin4 (Primary Survey Model) : 3.9496 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8440
Biowin6 (MITI Non-Linear Model): 0.9477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8748
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): 1.24E+004 Pa (93.2 mm Hg)
Log Koa (Exp database): 2.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-010
Octanol/air (Koa) model: 1.23E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.72E-009
Mackay model : 1.93E-008
Octanol/air (Koa) model: 9.84E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.7038 E-12 cm3/molecule-sec
Half-Life = 6.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 75.331 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.4E-008 (Junge-Pankow, Mackay avg)
9.84E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.583 L/kg (MCI method)
Log Koc: 0.747 (MCI method)
Koc : 18.34 L/kg (Kow method)
Log Koc: 1.263 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec
Kb Half-Life at pH 8: 66.387 days
Kb Half-Life at pH 7: 1.818 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -1.7848 days (HL = 0.01641 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.047 (BCF = 1.114)
Log BAF Arnot-Gobas method (upper trophic) = 0.047 (BAF = 1.114)
log Kow used: 0.73 (expkow database)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.059 hours
Half-Life from Model Lake : 133.9 hours (5.579 days)
Removal In Wastewater Treatment:
Total removal: 8.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.68 percent
Total to Air: 6.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15.2 160 1000
Water 41.1 360 1000
Soil 43.7 720 1000
Sediment 0.0848 3.24e+003 0
Persistence Time: 264 hr