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CAS Number: 60031-93-8
SMILES : O=C(OCC1C(C(C(C=C)(C)CC1)C(=C)C)(C)C)C
CHEM : Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methy
lethenyl)-, acetate, [1R-(1.alpha.,3.alpha.,4.beta
MOL FOR: C17 H28 O2
MOL WT : 264.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 6.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00086 (Modified Grain method)
VP (Pa, 25 deg C) : 0.115 (Modified Grain method)
Subcooled liquid VP: 0.00218 mm Hg (25 deg C, Mod-Grain method)
: 0.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05005
log Kow used: 6.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.34954 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-003 atm-m3/mole (2.71E+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: 5.978E-003 atm-m3/mole (6.057E+002 Pa-m3/mole)
VP: 0.00086 mm Hg (source: MPBPVP)
WS: 0.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.55 (KowWin est)
Log Kaw used: -0.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.510
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4280
Biowin2 (Non-Linear Model) : 0.4718
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3308 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3883 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5512
Biowin6 (MITI Non-Linear Model): 0.2729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5611
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): 0.291 Pa (0.00218 mm Hg)
Log Koa (Koawin est ): 7.510
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-005
Octanol/air (Koa) model: 7.94E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000373
Mackay model : 0.000825
Octanol/air (Koa) model: 0.000635
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.5893 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.433 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Fraction sorbed to airborne particulates (phi):
0.000599 (Junge-Pankow, Mackay avg)
0.000635 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6470 L/kg (MCI method)
Log Koc: 3.811 (MCI method)
Koc : 3.037E+004 L/kg (Kow method)
Log Koc: 4.483 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.989 (BCF = 9747 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4024 days (HL = 2.526 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 593.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.085 (BAF = 1215)
log Kow used: 6.55 (estimated)
Volatilization from Water:
Henry LC: 0.00268 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.015 hours
Half-Life from Model Lake : 158.3 hours (6.597 days)
Removal In Wastewater Treatment:
Total removal: 93.59 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.25 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.229 2.51 1000
Water 10.6 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.36 8.1e+003 0
Persistence Time: 849 hr