SMILES : O=C(C1CC2(C=CC1(CC2)C)C(C)C)OC
CHEM : Bicyclo[2.2.2]oct-5-ene-2-carboxylic acid, 1(or 4)-methyl-4(or 1)-(1-
methylethyl)-, methyl ester
CAS NUM: 068966-86-9
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.0159 mm Hg (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 v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.77E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.330E-004 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1851
Log Koc: 3.267
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.861 (BCF = 725.4)
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: 6.291 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 0.257 3.87 1000
Water 8.84 900 1000
Soil 82.2 1.8e+003 1000
Sediment 8.7 8.1e+003 0
Persistence Time: 1.03e+003 hr