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CAS Num: 029214-60-6

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

CHEM : Octanoic acid, 2-acetyl-, ethyl ester

MOL FOR: C12 H22 O3

MOL WT : 214.31

------------------------------ 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) = 2.67

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

Boiling Pt (deg C): 270.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00715 (Modified Grain method)

VP (Pa, 25 deg C) : 0.953 (Modified Grain method)

Subcooled liquid VP: 0.00912 mm Hg (25 deg C, Mod-Grain method)

: 1.22 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 193.6

log Kow used: 2.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 314.94 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.57E-007 atm-m3/mole (8.69E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.041E-005 atm-m3/mole (1.055E+000 Pa-m3/mole)

VP: 0.00715 mm Hg (source: MPBPVP)

WS: 194 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.67 (KowWin est)

Log Kaw used: -4.455 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.125

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9350

Biowin2 (Non-Linear Model) : 0.9957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1416 (weeks )

Biowin4 (Primary Survey Model) : 4.0144 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7831

Biowin6 (MITI Non-Linear Model): 0.8960

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0497

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): 1.22 Pa (0.00912 mm Hg)

Log Koa (Koawin est ): 7.125

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

Mackay model : 2.47E-006

Octanol/air (Koa) model: 3.27E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.91E-005

Mackay model : 0.000197

Octanol/air (Koa) model: 0.000262

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.3541 E-12 cm3/molecule-sec

Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.389 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000143 (Junge-Pankow, Mackay avg)

0.000262 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 77.69 L/kg (MCI method)

Log Koc: 1.890 (MCI method)

Koc : 340.4 L/kg (Kow method)

Log Koc: 2.532 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.474E-003 L/mol-sec

Kb Half-Life at pH 8: 14.897 years

Kb Half-Life at pH 7: 148.968 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.429 (BCF = 26.82 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4833 days (HL = 0.03286 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.013 (BCF = 10.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.013 (BAF = 10.3)

log Kow used: 2.67 (estimated)

Volatilization from Water:

Henry LC: 8.57E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1002 hours (41.73 days)

Half-Life from Model Lake : 1.105E+004 hours (460.4 days)

Removal In Wastewater Treatment:

Total removal: 3.73 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.57 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.59 20.8 1000

Water 28 360 1000

Soil 70.2 720 1000

Sediment 0.14 3.24e+003 0

Persistence Time: 457 hr

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