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CAS Number: 93892-03-6
SMILES : CC1CCC(CC1OC(=O)CCC)C(=C)C
CHEM : Butanoic acid, 2-methyl-5-(1-methylethenyl)cyclohexyl ester,(1a,2 ,5a
)-
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00765 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.02 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8599
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2057 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-003 atm-m3/mole (1.56E+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: 2.626E-003 atm-m3/mole (2.661E+002 Pa-m3/mole)
VP: 0.00765 mm Hg (source: MPBPVP)
WS: 0.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8149
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8436 (weeks )
Biowin4 (Primary Survey Model) : 3.7530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5974
Biowin6 (MITI Non-Linear Model): 0.4479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4325
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): 1.05 Pa (0.00791 mm Hg)
Log Koa (Koawin est ): 6.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.84E-006
Octanol/air (Koa) model: 8.99E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000228
Octanol/air (Koa) model: 7.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.1808 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.883 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000165 (Junge-Pankow, Mackay avg)
7.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1714 L/kg (MCI method)
Log Koc: 3.234 (MCI method)
Koc : 6672 L/kg (Kow method)
Log Koc: 3.824 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.563E-002 L/mol-sec
Kb Half-Life at pH 8: 1.405 years
Kb Half-Life at pH 7: 14.054 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.205 (BCF = 1603 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0831 days (HL = 1.211 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.678 (BCF = 476.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.686 (BAF = 485.4)
log Kow used: 5.36 (estimated)
Volatilization from Water:
Henry LC: 0.00153 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.102 hours
Half-Life from Model Lake : 148.5 hours (6.188 days)
Removal In Wastewater Treatment:
Total removal: 87.59 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 82.36 percent
Total to Air: 4.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.626 3.23 1000
Water 17.9 360 1000
Soil 80.5 720 1000
Sediment 1.01 3.24e+003 0
Persistence Time: 370 hr