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CAS Num: 000556-24-1


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

MOL FOR: C6 H12 O2

MOL WT : 116.16

------------------------------ 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) = 1.77

Log Kow (Exper. database match) = 1.82

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

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

Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method)

Melting Pt (deg C): -68.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.44E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 116.5 deg C

VP (exp database): 1.40E+01 mm Hg (1.87E+003 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 2892

log Kow used: 1.82 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7255.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)

Group Method: 3.97E-004 atm-m3/mole (4.02E+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: 9.672E-004 atm-m3/mole (9.800E+001 Pa-m3/mole)

VP: 18.3 mm Hg (source: MPBPVP)

WS: 2.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.82 (exp database)

Log Kaw used: -1.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.596

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8664

Biowin2 (Non-Linear Model) : 0.9957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0827 (weeks )

Biowin4 (Primary Survey Model) : 3.9091 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7103

Biowin6 (MITI Non-Linear Model): 0.8815

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6294

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): 1.87E+003 Pa (14 mm Hg)

Log Koa (Koawin est ): 3.596

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

Mackay model : 1.61E-009

Octanol/air (Koa) model: 9.68E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.8E-008

Mackay model : 1.29E-007

Octanol/air (Koa) model: 7.75E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.2945 E-12 cm3/molecule-sec

Half-Life = 3.247 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 38.959 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.33E-008 (Junge-Pankow, Mackay avg)

7.75E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.32 L/kg (MCI method)

Log Koc: 1.213 (MCI method)

Koc : 73.49 L/kg (Kow method)

Log Koc: 1.866 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec

Kb Half-Life at pH 8: 1.231 years

Kb Half-Life at pH 7: 12.311 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.868 (BCF = 7.376 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4678 days (HL = 0.03405 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.610 (BCF = 4.078)

Log BAF Arnot-Gobas method (upper trophic) = 0.610 (BAF = 4.078)

log Kow used: 1.82 (expkow database)

Volatilization from Water:

Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.689 hours

Half-Life from Model Lake : 119.7 hours (4.988 days)

Removal In Wastewater Treatment:

Total removal: 17.00 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.77 percent

Total to Air: 15.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 17 77.9 1000

Water 39.9 360 1000

Soil 43 720 1000

Sediment 0.1 3.24e+003 0

Persistence Time: 209 hr

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