This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 42186-33-4
SMILES : O=C(OC)CC(C(C(=O)C1)CCC)C1
CHEM : Cyclopentaneacetic acid, 3-oxo-2-propyl-, methyl ester
MOL FOR: C11 H18 O3
MOL WT : 198.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00317 (Modified Grain method)
VP (Pa, 25 deg C) : 0.422 (Modified Grain method)
Subcooled liquid VP: 0.00581 mm Hg (25 deg C, Mod-Grain method)
: 0.775 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 887.2
log Kow used: 1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1609 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-007 atm-m3/mole (2.89E-002 Pa-m3/mole)
Group Method: 2.62E-008 atm-m3/mole (2.66E-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: 9.321E-007 atm-m3/mole (9.444E-002 Pa-m3/mole)
VP: 0.00317 mm Hg (source: MPBPVP)
WS: 887 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (KowWin est)
Log Kaw used: -4.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.924
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8342
Biowin2 (Non-Linear Model) : 0.9785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8788 (weeks )
Biowin4 (Primary Survey Model) : 3.7684 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7972
Biowin6 (MITI Non-Linear Model): 0.8352
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3737
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): 0.775 Pa (0.00581 mm Hg)
Log Koa (Koawin est ): 6.924
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.87E-006
Octanol/air (Koa) model: 2.06E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00014
Mackay model : 0.00031
Octanol/air (Koa) model: 0.000165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.5238 E-12 cm3/molecule-sec
Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.929 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000225 (Junge-Pankow, Mackay avg)
0.000165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.58 L/kg (MCI method)
Log Koc: 1.659 (MCI method)
Koc : 143.2 L/kg (Kow method)
Log Koc: 2.156 (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 v3.01):
Log BCF from regression-based method = 0.982 (BCF = 9.591 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5931 days (HL = 0.02552 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.650 (BCF = 4.468)
Log BAF Arnot-Gobas method (upper trophic) = 0.650 (BAF = 4.468)
log Kow used: 1.99 (estimated)
Volatilization from Water:
Henry LC: 2.62E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.147E+004 hours (1311 days)
Half-Life from Model Lake : 3.434E+005 hours (1.431E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.14 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 0.359 13.9 1000
Water 24.7 360 1000
Soil 74.9 720 1000
Sediment 0.0917 3.24e+003 0
Persistence Time: 603 hr