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CAS Number: 24851-98-7
SMILES : O=C(OC)CC(C(C(=O)C1)CCCCC)C1
CHEM : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester
MOL FOR: C13 H22 O3
MOL WT : 226.32
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.158 (Modified Grain method)
MP (exp database): -10 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 91.72
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 280 mg/L ( deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 154.88 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.02E-007 atm-m3/mole (5.08E-002 Pa-m3/mole)
Group Method: 5.23E-008 atm-m3/mole (5.30E-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: 3.864E-006 atm-m3/mole (3.915E-001 Pa-m3/mole)
VP: 0.00119 mm Hg (source: MPBPVP)
WS: 91.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -4.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.668
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9292
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1151 (weeks )
Biowin4 (Primary Survey Model) : 3.9970 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8126
Biowin6 (MITI Non-Linear Model): 0.8419
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1080
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): 0.159 Pa (0.00119 mm Hg)
Log Koa (Koawin est ): 7.668
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-005
Octanol/air (Koa) model: 1.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000682
Mackay model : 0.00151
Octanol/air (Koa) model: 0.000913
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3499 E-12 cm3/molecule-sec
Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.012 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0011 (Junge-Pankow, Mackay avg)
0.000913 (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 : 505.2 L/kg (Kow method)
Log Koc: 2.703 (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 = 1.630 (BCF = 42.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2807 days (HL = 0.0524 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.250 (BCF = 17.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.250 (BAF = 17.77)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.684E+004 hours (701.8 days)
Half-Life from Model Lake : 1.839E+005 hours (7661 days)
Removal In Wastewater Treatment:
Total removal: 5.53 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 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 0.497 12 1000
Water 22.2 360 1000
Soil 77.1 720 1000
Sediment 0.173 3.24e+003 0
Persistence Time: 578 hr