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CAS Num: 001540-28-9

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

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

MOL FOR: C9 H16 O3

MOL WT : 172.23

------------------------------ 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) = 1.20

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

Boiling Pt (deg C): 217.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.2 (Mean VP of Antoine & Grain methods)

BP (exp database): 224 deg C

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

Water Solubility at 25 deg C (mg/L): 5708

log Kow used: 1.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10336 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.66E-007 atm-m3/mole (3.71E-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: 4.248E-006 atm-m3/mole (4.304E-001 Pa-m3/mole)

VP: 0.107 mm Hg (source: MPBPVP)

WS: 5.71E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.20 (KowWin est)

Log Kaw used: -4.825 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.025

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8466

Biowin2 (Non-Linear Model) : 0.9851

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9363 (weeks )

Biowin4 (Primary Survey Model) : 3.8060 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7601

Biowin6 (MITI Non-Linear Model): 0.8890

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2894

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): 13.3 Pa (0.0998 mm Hg)

Log Koa (Koawin est ): 6.025

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

Mackay model : 2.25E-007

Octanol/air (Koa) model: 2.6E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.14E-006

Mackay model : 1.8E-005

Octanol/air (Koa) model: 2.08E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.1150 E-12 cm3/molecule-sec

Half-Life = 1.318 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.817 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.31E-005 (Junge-Pankow, Mackay avg)

2.08E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12.84 L/kg (MCI method)

Log Koc: 1.108 (MCI method)

Koc : 52.34 L/kg (Kow method)

Log Koc: 1.719 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec

Kb Half-Life at pH 8: 13.400 years

Kb Half-Life at pH 7: 133.996 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.456 (BCF = 2.861 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9349 days (HL = 0.01162 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.375)

Log BAF Arnot-Gobas method (upper trophic) = 0.138 (BAF = 1.375)

log Kow used: 1.20 (estimated)

Volatilization from Water:

Henry LC: 3.66E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2101 hours (87.53 days)

Half-Life from Model Lake : 2.303E+004 hours (959.4 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 2.05 31.6 1000

Water 35.7 360 1000

Soil 62.2 720 1000

Sediment 0.0846 3.24e+003 0

Persistence Time: 435 hr

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