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CAS Number: 67392-15-8
SMILES : O=C(OC)C(C(C=CC1(C2)C(C)C)(C2)C)C1
CHEM : Bicyclo[2.2.2]oct-5-ene-2-carboxylic acid, 1-methyl-4-(1-methylethyl)
-, methyl ester
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00814 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08 (Modified Grain method)
Subcooled liquid VP: 0.0159 mm Hg (25 deg C, Mod-Grain method)
: 2.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.762
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.983 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-004 atm-m3/mole (6.86E+001 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: 6.330E-004 atm-m3/mole (6.414E+001 Pa-m3/mole)
VP: 0.00814 mm Hg (source: MPBPVP)
WS: 3.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -1.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.178
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4480
Biowin2 (Non-Linear Model) : 0.6189
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4238 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4490 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5647
Biowin6 (MITI Non-Linear Model): 0.4916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6123
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): 2.12 Pa (0.0159 mm Hg)
Log Koa (Koawin est ): 6.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-006
Octanol/air (Koa) model: 3.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.11E-005
Mackay model : 0.000113
Octanol/air (Koa) model: 2.96E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.6546 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.985 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
8.22E-005 (Junge-Pankow, Mackay avg)
2.96E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1507 L/kg (MCI method)
Log Koc: 3.178 (MCI method)
Koc : 2600 L/kg (Kow method)
Log Koc: 3.415 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec
Kb Half-Life at pH 8: 6980.589 years
Kb Half-Life at pH 7: 6.981E+004 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.718 (BCF = 522.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1075 days (HL = 0.7807 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.485 (BCF = 305.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.486 (BAF = 306)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 0.000677 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.811 hours
Half-Life from Model Lake : 155.7 hours (6.487 days)
Removal In Wastewater Treatment:
Total removal: 67.25 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 58.23 percent
Total to Air: 8.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.363 3.87 1000
Water 11.5 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.972 8.1e+003 0
Persistence Time: 816 hr