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CAS Num: 000105-45-3
SMILES : O=C(OC)CC(=O)C
CHEM : Butanoic acid, 3-oxo-, methyl ester
MOL FOR: C5 H8 O3
MOL WT : 116.12
------------------------------ 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) = -0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 147.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24 (Modified Grain method)
VP (Pa, 25 deg C) : 166 (Modified Grain method)
MP (exp database): 27.5 deg C
BP (exp database): 171.7 deg C
VP (exp database): 8.92E-01 mm Hg (1.19E+002 Pa) at 25 deg C
Subcooled liquid VP: 0.944 mm Hg (25 deg C, exp database VP )
: 126 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.06e+005
log Kow used: -0.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8475e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-007 atm-m3/mole (1.20E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.73E-07 atm-m3/mole (2.77E-002 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: 4.666E-007 atm-m3/mole (4.728E-002 Pa-m3/mole)
VP: 1.24 mm Hg (source: MPBPVP)
WS: 4.06E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.69 (KowWin est)
Log Kaw used: -4.952 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.262
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8733
Biowin2 (Non-Linear Model) : 0.9932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0603 (weeks )
Biowin4 (Primary Survey Model) : 3.8869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8784
Biowin6 (MITI Non-Linear Model): 0.9489
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4829
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): 126 Pa (0.944 mm Hg)
Log Koa (Koawin est ): 4.262
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E-008
Octanol/air (Koa) model: 4.49E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.61E-007
Mackay model : 1.91E-006
Octanol/air (Koa) model: 3.59E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5368 E-12 cm3/molecule-sec
Half-Life = 19.927 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.38E-006 (Junge-Pankow, Mackay avg)
3.59E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.213 L/kg (MCI method)
Log Koc: 0.084 (MCI method)
Koc : 4.715 L/kg (Kow method)
Log Koc: 0.673 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec
Kb Half-Life at pH 8: 14.063 days
Kb Half-Life at pH 7: 140.631 days
(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) = -2.4744 days (HL = 0.003354 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: -0.69 (estimated)
Volatilization from Water:
Henry LC: 2.73E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2312 hours (96.34 days)
Half-Life from Model Lake : 2.531E+004 hours (1055 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.65 478 1000
Water 40.6 360 1000
Soil 55.7 720 1000
Sediment 0.0763 3.24e+003 0
Persistence Time: 467 hr