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CAS Num: 059557-05-0
SMILES : CC(=O)CC(=O)OC1CC(CCC1C(C)C)C
CHEM : Butanoic acid, 3-oxo-, 5-methyl-2-(1-methylethyl)cyclohexylester, [1R
-(1a,2 ,5a)]-
MOL FOR: C14 H24 O3
MOL WT : 240.35
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)
VP (Pa, 25 deg C) : 0.137 (Modified Grain method)
Subcooled liquid VP: 0.00198 mm Hg (25 deg C, Mod-Grain method)
: 0.264 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 39.14
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 215.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.66E-007 atm-m3/mole (6.75E-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: 8.322E-006 atm-m3/mole (8.433E-001 Pa-m3/mole)
VP: 0.00103 mm Hg (source: MPBPVP)
WS: 39.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -4.565 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8141
Biowin2 (Non-Linear Model) : 0.9617
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7858 (weeks )
Biowin4 (Primary Survey Model) : 3.7077 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5555
Biowin6 (MITI Non-Linear Model): 0.4002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0838
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): 0.264 Pa (0.00198 mm Hg)
Log Koa (Koawin est ): 7.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-005
Octanol/air (Koa) model: 1.88E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00041
Mackay model : 0.000908
Octanol/air (Koa) model: 0.0015
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.6875 E-12 cm3/molecule-sec
Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.868 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000659 (Junge-Pankow, Mackay avg)
0.0015 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 195.2 L/kg (MCI method)
Log Koc: 2.290 (MCI method)
Koc : 778.9 L/kg (Kow method)
Log Koc: 2.891 (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 = 1.857 (BCF = 71.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9339 days (HL = 0.1164 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.602 (BCF = 40.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.602 (BAF = 40.02)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 6.66E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1364 hours (56.85 days)
Half-Life from Model Lake : 1.502E+004 hours (625.6 days)
Removal In Wastewater Treatment:
Total removal: 9.57 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.38 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 13.7 1000
Water 25.7 360 1000
Soil 73 720 1000
Sediment 0.24 3.24e+003 0
Persistence Time: 472 hr