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CAS Num: 000089-47-4
SMILES : O=C(OC(C(CCC1C)C(C)C)C1)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester,
(1.alpha.,2.beta.,5.alpha.)-
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ 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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00674 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.899 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3057
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6754 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-003 atm-m3/mole (2.35E+002 Pa-m3/mole)
Group Method: 2.81E-003 atm-m3/mole (2.85E+002 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: 6.974E-003 atm-m3/mole (7.066E+002 Pa-m3/mole)
VP: 0.00674 mm Hg (source: MPBPVP)
WS: 0.306 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: -1.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8073
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8082 (weeks )
Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3874
Biowin6 (MITI Non-Linear Model): 0.2109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0627
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.936 Pa (0.00702 mm Hg)
Log Koa (Koawin est ): 6.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-006
Octanol/air (Koa) model: 1.6E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000116
Mackay model : 0.000256
Octanol/air (Koa) model: 0.000128
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.4452 E-12 cm3/molecule-sec
Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.985 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000186 (Junge-Pankow, Mackay avg)
0.000128 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2627 L/kg (MCI method)
Log Koc: 3.419 (MCI method)
Koc : 1.154E+004 L/kg (Kow method)
Log Koc: 4.062 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.202E-003 L/mol-sec
Kb Half-Life at pH 8: 5.226 years
Kb Half-Life at pH 7: 52.263 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.485 (BCF = 3054 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0582 days (HL = 1.143 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.627 (BCF = 423.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.645 (BAF = 441.6)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 0.00281 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.905 hours
Half-Life from Model Lake : 150.8 hours (6.283 days)
Removal In Wastewater Treatment:
Total removal: 91.69 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 87.77 percent
Total to Air: 3.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.12 12 1000
Water 17.6 360 1000
Soil 78.9 720 1000
Sediment 1.44 3.24e+003 0
Persistence Time: 368 hr