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CAS Num: 000609-14-3
SMILES : O=C(OCC)C(C(=O)C)C
CHEM : Butanoic acid, 2-methyl-3-oxo-, ethyl ester
MOL FOR: C7 H12 O3
MOL WT : 144.17
------------------------------ 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) = 0.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 177.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 91.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 187 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.276e+004
log Kow used: 0.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.026e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-007 atm-m3/mole (2.11E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.466E-006 atm-m3/mole (2.499E-001 Pa-m3/mole)
VP: 0.686 mm Hg (source: MPBPVP)
WS: 5.28E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.21 (KowWin est)
Log Kaw used: -5.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8599
Biowin2 (Non-Linear Model) : 0.9899
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9983 (weeks )
Biowin4 (Primary Survey Model) : 3.8465 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7447
Biowin6 (MITI Non-Linear Model): 0.8840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2375
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): 83.2 Pa (0.624 mm Hg)
Log Koa (Koawin est ): 5.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-008
Octanol/air (Koa) model: 4.68E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-006
Mackay model : 2.88E-006
Octanol/air (Koa) model: 3.74E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7451 E-12 cm3/molecule-sec
Half-Life = 3.896 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.756 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.09E-006 (Junge-Pankow, Mackay avg)
3.74E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 14.83 L/kg (Kow method)
Log Koc: 1.171 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
Kb Half-Life at pH 8: 183.520 days
Kb Half-Life at pH 7: 5.024 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) = -2.2132 days (HL = 0.00612 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.927)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.927)
log Kow used: 0.21 (estimated)
Volatilization from Water:
Henry LC: 2.08E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3381 hours (140.9 days)
Half-Life from Model Lake : 3.698E+004 hours (1541 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.37 93.5 1000
Water 34.4 360 1000
Soil 63.1 720 1000
Sediment 0.0775 3.24e+003 0
Persistence Time: 493 hr