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CAS Num: 002050-01-3


CHEM : Propanoic acid, 2-methyl-, 3-methylbutyl ester

MOL FOR: C9 H18 O2

MOL WT : 158.24

------------------------------ 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) = 3.17

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

Boiling Pt (deg C): 165.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -43.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.68 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 224 (Mean VP of Antoine & Grain methods)

BP (exp database): 168.5 deg C

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

Water Solubility at 25 deg C (mg/L): 136.1

log Kow used: 3.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 405.63 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 9.60E-004 atm-m3/mole (9.73E+001 Pa-m3/mole)

Group Method: 1.65E-003 atm-m3/mole (1.68E+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: 2.570E-003 atm-m3/mole (2.604E+002 Pa-m3/mole)

VP: 1.68 mm Hg (source: MPBPVP)

WS: 136 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.17 (KowWin est)

Log Kaw used: -1.406 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.576

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8464

Biowin2 (Non-Linear Model) : 0.9922

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9897 (weeks )

Biowin4 (Primary Survey Model) : 3.8484 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5842

Biowin6 (MITI Non-Linear Model): 0.7578

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4099

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): 204 Pa (1.53 mm Hg)

Log Koa (Koawin est ): 4.576

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

Mackay model : 1.47E-008

Octanol/air (Koa) model: 9.25E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.31E-007

Mackay model : 1.18E-006

Octanol/air (Koa) model: 7.4E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.9079 E-12 cm3/molecule-sec

Half-Life = 1.548 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.580 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.54E-007 (Junge-Pankow, Mackay avg)

7.4E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 84.8 L/kg (MCI method)

Log Koc: 1.928 (MCI method)

Koc : 410.1 L/kg (Kow method)

Log Koc: 2.613 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec

Kb Half-Life at pH 8: 216.263 days

Kb Half-Life at pH 7: 5.921 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.760 (BCF = 57.59 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0819 days (HL = 0.0828 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.452 (BCF = 28.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.452 (BAF = 28.34)

log Kow used: 3.17 (estimated)

Volatilization from Water:

Henry LC: 0.00165 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.73 hours

Half-Life from Model Lake : 124.4 hours (5.181 days)

Removal In Wastewater Treatment:

Total removal: 43.65 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 5.80 percent

Total to Air: 37.76 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 14.2 37.2 1000

Water 38 360 1000

Soil 47.6 720 1000

Sediment 0.2 3.24e+003 0

Persistence Time: 177 hr

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