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CAS Number: 85554-66-1

SMILES : CCCCCC(CC(=O)OCC)OC(=O)C

CHEM : ethyl 3-acetyloxyoctanoate

MOL FOR: C12 H22 O4

MOL WT : 230.31

------------------------------ 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) = 3.28

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

Boiling Pt (deg C): 251.37 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0253 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.37 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 48.12

log Kow used: 3.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 111.83 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.03E-006 atm-m3/mole (3.07E-001 Pa-m3/mole)

Group Method: 7.73E-007 atm-m3/mole (7.84E-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: 1.593E-004 atm-m3/mole (1.614E+001 Pa-m3/mole)

VP: 0.0253 mm Hg (source: MPBPVP)

WS: 48.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.28 (KowWin est)

Log Kaw used: -3.907 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.187

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0947

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2690 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2425 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9615

Biowin6 (MITI Non-Linear Model): 0.9646

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6134

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): 3.31 Pa (0.0248 mm Hg)

Log Koa (Koawin est ): 7.187

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

Mackay model : 9.07E-007

Octanol/air (Koa) model: 3.78E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.28E-005

Mackay model : 7.26E-005

Octanol/air (Koa) model: 0.000302

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.3113 E-12 cm3/molecule-sec

Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.426 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.27E-005 (Junge-Pankow, Mackay avg)

0.000302 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 92.37 L/kg (MCI method)

Log Koc: 1.966 (MCI method)

Koc : 405.7 L/kg (Kow method)

Log Koc: 2.608 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.070E-001 L/mol-sec

Kb Half-Life at pH 8: 74.968 days

Kb Half-Life at pH 7: 2.053 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.830 (BCF = 67.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9179 days (HL = 0.01208 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.374)

Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.374)

log Kow used: 3.28 (estimated)

Volatilization from Water:

Henry LC: 7.73E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1151 hours (47.96 days)

Half-Life from Model Lake : 1.268E+004 hours (528.5 days)

Removal In Wastewater Treatment:

Total removal: 8.95 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.76 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.47 20.9 1000

Water 28.6 208 1000

Soil 68.8 416 1000

Sediment 0.138 1.87e+003 0

Persistence Time: 290 hr

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