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CAS Number: 71477-80-0
SMILES : O=C(OC(C(C(=C)C)CCC1C)C1)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethenyl)cyclohexyl este
r
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00538 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.717 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3177
log Kow used: 5.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6918 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-003 atm-m3/mole (2.06E+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: 5.311E-003 atm-m3/mole (5.382E+002 Pa-m3/mole)
VP: 0.00538 mm Hg (source: MPBPVP)
WS: 0.318 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.78 (KowWin est)
Log Kaw used: -1.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.859
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8082
Biowin2 (Non-Linear Model) : 0.9760
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8126 (weeks )
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4560
Biowin6 (MITI Non-Linear Model): 0.2453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1611
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): 0.756 Pa (0.00567 mm Hg)
Log Koa (Koawin est ): 6.859
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.97E-006
Octanol/air (Koa) model: 1.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000143
Mackay model : 0.000317
Octanol/air (Koa) model: 0.000142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.5854 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.845 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):
0.00023 (Junge-Pankow, Mackay avg)
0.000142 (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 : 1.139E+004 L/kg (Kow method)
Log Koc: 4.057 (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 = 3.480 (BCF = 3023 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2051 days (HL = 1.604 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.771 (BCF = 590)
Log BAF Arnot-Gobas method (upper trophic) = 2.804 (BAF = 637)
log Kow used: 5.78 (estimated)
Volatilization from Water:
Henry LC: 0.00204 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.019 hours
Half-Life from Model Lake : 151.5 hours (6.312 days)
Removal In Wastewater Treatment:
Total removal: 91.47 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 88.28 percent
Total to Air: 2.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.599 3.18 1000
Water 17.4 360 1000
Soil 80.6 720 1000
Sediment 1.42 3.24e+003 0
Persistence Time: 377 hr