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CAS Num: 000105-45-3


CHEM : Butanoic acid, 3-oxo-, methyl ester


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:


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

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