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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

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