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CAS Number: 71648-34-5
SMILES : CC(C)(C1CCC(=C)CC1)OC(=O)c2ccccc2
CHEM : 2-(4-methylidenecyclohexyl)propan-2-yl benzoate
MOL FOR: C17 H22 O2
MOL WT : 258.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.16E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0122 (Modified Grain method)
Subcooled liquid VP: 0.000385 mm Hg (25 deg C, Mod-Grain method)
: 0.0514 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2059
log Kow used: 5.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6886 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-004 atm-m3/mole (1.75E+001 Pa-m3/mole)
Group Method: 2.28E-005 atm-m3/mole (2.31E+000 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: 1.512E-004 atm-m3/mole (1.532E+001 Pa-m3/mole)
VP: 9.16E-005 mm Hg (source: MPBPVP)
WS: 0.206 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.87 (KowWin est)
Log Kaw used: -2.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.023
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7429
Biowin2 (Non-Linear Model) : 0.9706
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5783 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5554 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5005
Biowin6 (MITI Non-Linear Model): 0.3602
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3321
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): 0.0513 Pa (0.000385 mm Hg)
Log Koa (Koawin est ): 8.023
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.84E-005
Octanol/air (Koa) model: 2.59E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00211
Mackay model : 0.00465
Octanol/air (Koa) model: 0.00207
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.2458 E-12 cm3/molecule-sec
Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.062 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):
0.00338 (Junge-Pankow, Mackay avg)
0.00207 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9734 L/kg (MCI method)
Log Koc: 3.988 (MCI method)
Koc : 1.278E+004 L/kg (Kow method)
Log Koc: 4.106 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.194E-003 L/mol-sec
Kb Half-Life at pH 8: 6.875 years
Kb Half-Life at pH 7: 68.753 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.541 (BCF = 3472 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0677 days (HL = 0.8556 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.494 (BCF = 311.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.506 (BAF = 320.7)
log Kow used: 5.87 (estimated)
Volatilization from Water:
Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 42.92 hours (1.788 days)
Half-Life from Model Lake : 602.9 hours (25.12 days)
Removal In Wastewater Treatment:
Total removal: 91.52 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.72 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 0.157 3.49 1000
Water 14.7 900 1000
Soil 77.1 1.8e+003 1000
Sediment 8.04 8.1e+003 0
Persistence Time: 1.12e+003 hr