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CAS Num: 006947-02-0
SMILES : O=C(CC(=O)C)OC1CCCCC1
CHEM : Butanoic acid, 3-oxo-, cyclohexyl ester
MOL FOR: C10 H16 O3
MOL WT : 184.24
------------------------------ 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) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 254.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0181 (Modified Grain method)
VP (Pa, 25 deg C) : 2.41 (Modified Grain method)
Subcooled liquid VP: 0.0209 mm Hg (25 deg C, Mod-Grain method)
: 2.79 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2371
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 230 mg/L (35 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12765 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.14E-007 atm-m3/mole (2.17E-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: 1.851E-006 atm-m3/mole (1.875E-001 Pa-m3/mole)
VP: 0.0181 mm Hg (source: MPBPVP)
WS: 2.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -5.058 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8408
Biowin2 (Non-Linear Model) : 0.9823
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9098 (weeks )
Biowin4 (Primary Survey Model) : 3.7887 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7864
Biowin6 (MITI Non-Linear Model): 0.8796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0018
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): 2.79 Pa (0.0209 mm Hg)
Log Koa (Koawin est ): 6.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-006
Octanol/air (Koa) model: 1.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.89E-005
Mackay model : 8.61E-005
Octanol/air (Koa) model: 8.53E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0804 E-12 cm3/molecule-sec
Half-Life = 0.885 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.625 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.25E-005 (Junge-Pankow, Mackay avg)
8.53E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.9 L/kg (MCI method)
Log Koc: 1.396 (MCI method)
Koc : 84.93 L/kg (Kow method)
Log Koc: 1.929 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.344E-001 L/mol-sec
Kb Half-Life at pH 8: 59.701 days
Kb Half-Life at pH 7: 1.635 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.706 (BCF = 5.085 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7028 days (HL = 0.01982 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.374 (BCF = 2.364)
Log BAF Arnot-Gobas method (upper trophic) = 0.374 (BAF = 2.364)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 2.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3715 hours (154.8 days)
Half-Life from Model Lake : 4.064E+004 hours (1693 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.35 21.2 1000
Water 31.5 360 1000
Soil 67.1 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 467 hr