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CAS Num: 020073-13-6


CHEM : Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1.alph


MOL FOR: C13 H20 O3

MOL WT : 224.30

------------------------------ 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) = 2.76

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

Boiling Pt (deg C): 313.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000337 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0449 (Modified Grain method)

Subcooled liquid VP: 0.000944 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 143.5

log Kow used: 2.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 339.59 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.41E-007 atm-m3/mole (4.47E-002 Pa-m3/mole)

Group Method: 1.38E-008 atm-m3/mole (1.39E-003 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: 6.931E-007 atm-m3/mole (7.023E-002 Pa-m3/mole)

VP: 0.000337 mm Hg (source: MPBPVP)

WS: 144 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.76 (KowWin est)

Log Kaw used: -4.744 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.504

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9302

Biowin2 (Non-Linear Model) : 0.9950

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1196 (weeks )

Biowin4 (Primary Survey Model) : 3.9999 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7321

Biowin6 (MITI Non-Linear Model): 0.7168

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0910

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): 0.126 Pa (0.000944 mm Hg)

Log Koa (Koawin est ): 7.504

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

Mackay model : 2.38E-005

Octanol/air (Koa) model: 7.83E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00086

Mackay model : 0.0019

Octanol/air (Koa) model: 0.000626

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.8711 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 81.4711 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00138 (Junge-Pankow, Mackay avg)

0.000626 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 151.4 L/kg (MCI method)

Log Koc: 2.180 (MCI method)

Koc : 381.7 L/kg (Kow method)

Log Koc: 2.582 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec

Kb Half-Life at pH 8: 1.231 years

Kb Half-Life at pH 7: 12.311 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.488 (BCF = 30.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1923 days (HL = 0.06423 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.252 (BCF = 17.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.252 (BAF = 17.85)

log Kow used: 2.76 (estimated)

Volatilization from Water:

Henry LC: 1.38E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.354E+004 hours (2648 days)

Half-Life from Model Lake : 6.933E+005 hours (2.889E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.10 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.99 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0888 1.32 1000

Water 23.9 360 1000

Soil 75.8 720 1000

Sediment 0.186 3.24e+003 0

Persistence Time: 525 hr

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