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CAS Num: 000659-70-1


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

MOL FOR: C10 H20 O2

MOL WT : 172.27

------------------------------ 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) = 3.66

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

Boiling Pt (deg C): 186.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.581 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 77.4 (Mean VP of Antoine & Grain methods)

BP (exp database): 190.4 deg C

VP (exp database): 8.86E-01 mm Hg (1.18E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 44.59

log Kow used: 3.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 128.23 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.27E-003 atm-m3/mole (1.29E+002 Pa-m3/mole)

Group Method: 1.81E-003 atm-m3/mole (1.84E+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: 2.953E-003 atm-m3/mole (2.993E+002 Pa-m3/mole)

VP: 0.581 mm Hg (source: MPBPVP)

WS: 44.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.66 (KowWin est)

Log Kaw used: -1.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.945

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8397

Biowin2 (Non-Linear Model) : 0.9905

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9587 (weeks )

Biowin4 (Primary Survey Model) : 3.8282 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5919

Biowin6 (MITI Non-Linear Model): 0.7623

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4359

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): 118 Pa (0.886 mm Hg)

Log Koa (Koawin est ): 4.945

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

Mackay model : 2.54E-008

Octanol/air (Koa) model: 2.16E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.17E-007

Mackay model : 2.03E-006

Octanol/air (Koa) model: 1.73E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.0488 E-12 cm3/molecule-sec

Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.184 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.47E-006 (Junge-Pankow, Mackay avg)

1.73E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 151.5 L/kg (MCI method)

Log Koc: 2.180 (MCI method)

Koc : 765.5 L/kg (Kow method)

Log Koc: 2.884 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec

Kb Half-Life at pH 8: 1.536 years

Kb Half-Life at pH 7: 15.360 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.084 (BCF = 121.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9428 days (HL = 0.1141 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.647 (BCF = 44.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.647 (BAF = 44.36)

log Kow used: 3.66 (estimated)

Volatilization from Water:

Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.764 hours

Half-Life from Model Lake : 129.3 hours (5.387 days)

Removal In Wastewater Treatment:

Total removal: 50.08 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 13.92 percent

Total to Air: 36.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 9.98 28.4 1000

Water 33 360 1000

Soil 56.8 720 1000

Sediment 0.256 3.24e+003 0

Persistence Time: 202 hr

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