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CAS Number: 139564-43-5

SMILES : CCOC(=O)C(C)C(C)OC(=O)C

CHEM : ethyl 3-acetyloxy-2-methylbutanoate

MOL FOR: C9 H16 O4

MOL WT : 188.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.73

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

Boiling Pt (deg C): 182.73 (Adapted Stein & Brown method)

Melting Pt (deg C): -82.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.845 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 113 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1667

log Kow used: 1.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6255.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.30E-006 atm-m3/mole (1.31E-001 Pa-m3/mole)

Group Method: 4.25E-007 atm-m3/mole (4.31E-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: 1.255E-004 atm-m3/mole (1.272E+001 Pa-m3/mole)

VP: 0.845 mm Hg (source: MPBPVP)

WS: 1.67E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.73 (KowWin est)

Log Kaw used: -4.275 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.005

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0063

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0636 (weeks )

Biowin4 (Primary Survey Model) : 4.0341 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7894

Biowin6 (MITI Non-Linear Model): 0.9082

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5558

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): 103 Pa (0.769 mm Hg)

Log Koa (Koawin est ): 6.005

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

Mackay model : 2.93E-008

Octanol/air (Koa) model: 2.48E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.06E-006

Mackay model : 2.34E-006

Octanol/air (Koa) model: 1.99E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.5960 E-12 cm3/molecule-sec

Half-Life = 1.622 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.459 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.7E-006 (Junge-Pankow, Mackay avg)

1.99E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 13.37 L/kg (MCI method)

Log Koc: 1.126 (MCI method)

Koc : 56.34 L/kg (Kow method)

Log Koc: 1.751 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.838E-003 L/mol-sec

Kb Half-Life at pH 8: 7.739 years

Kb Half-Life at pH 7: 77.391 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.809 (BCF = 6.444 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3866 days (HL = 0.004106 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.249 (BCF = 1.773)

Log BAF Arnot-Gobas method (upper trophic) = 0.249 (BAF = 1.773)

log Kow used: 1.73 (estimated)

Volatilization from Water:

Henry LC: 4.25E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1891 hours (78.81 days)

Half-Life from Model Lake : 2.075E+004 hours (864.5 days)

Removal In Wastewater Treatment:

Total removal: 2.08 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.97 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 2.35 38.9 1000

Water 35.4 360 1000

Soil 62.2 720 1000

Sediment 0.0847 3.24e+003 0

Persistence Time: 437 hr

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