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CAS Num: 000623-42-7


CHEM : Butanoic acid, methyl ester

MOL FOR: C5 H10 O2

MOL WT : 102.13

------------------------------ 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) = 1.36

Log Kow (Exper. database match) = 1.29

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 102.30 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 33.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.43E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -85.8 deg C

BP (exp database): 102.8 deg C

VP (exp database): 3.23E+01 mm Hg (4.31E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 9120

log Kow used: 1.29 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.5e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13109 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.09E-004 atm-m3/mole (3.13E+001 Pa-m3/mole)

Group Method: 2.34E-004 atm-m3/mole (2.37E+001 Pa-m3/mole)

Exper Database: 2.05E-04 atm-m3/mole (2.08E+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: 4.892E-004 atm-m3/mole (4.957E+001 Pa-m3/mole)

VP: 33.2 mm Hg (source: MPBPVP)

WS: 9.12E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.29 (exp database)

Log Kaw used: -2.077 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.367

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8731

Biowin2 (Non-Linear Model) : 0.9965

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1137 (weeks )

Biowin4 (Primary Survey Model) : 3.9293 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8517

Biowin6 (MITI Non-Linear Model): 0.9489

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9008

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): 4.31E+003 Pa (32.3 mm Hg)

Log Koa (Koawin est ): 3.367

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.97E-010

Octanol/air (Koa) model: 5.71E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.52E-008

Mackay model : 5.57E-008

Octanol/air (Koa) model: 4.57E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.8898 E-12 cm3/molecule-sec

Half-Life = 5.660 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 67.917 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.04E-008 (Junge-Pankow, Mackay avg)

4.57E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.65 L/kg (MCI method)

Log Koc: 1.027 (MCI method)

Koc : 37.41 L/kg (Kow method)

Log Koc: 1.573 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec

Kb Half-Life at pH 8: 120.916 days

Kb Half-Life at pH 7: 3.310 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.518 (BCF = 3.297 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6244 days (HL = 0.02374 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.259 (BCF = 1.817)

Log BAF Arnot-Gobas method (upper trophic) = 0.259 (BAF = 1.817)

log Kow used: 1.29 (expkow database)

Volatilization from Water:

Henry LC: 0.000205 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.918 hours

Half-Life from Model Lake : 127.5 hours (5.311 days)

Removal In Wastewater Treatment:

Total removal: 10.77 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.69 percent

Total to Air: 8.99 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 13.9 84.4 1000

Water 39.9 360 1000

Soil 46.1 720 1000

Sediment 0.091 3.24e+003 0

Persistence Time: 242 hr

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