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CAS Number: 92760-25-3
SMILES : CC1(C2CCC(O1)(C=C2)C)C
CHEM : 4,7,7-trimethyl-8-oxabicyclo[2.2.2]oct-2-ene
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 176.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.53 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 203 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 238.8
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 466.04 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-004 atm-m3/mole (1.81E+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: 1.283E-003 atm-m3/mole (1.300E+002 Pa-m3/mole)
VP: 1.53 mm Hg (source: MPBPVP)
WS: 239 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -2.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.056
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0402
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3115 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4614
Biowin6 (MITI Non-Linear Model): 0.3275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6760
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): 185 Pa (1.39 mm Hg)
Log Koa (Koawin est ): 5.056
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-008
Octanol/air (Koa) model: 2.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-007
Mackay model : 1.29E-006
Octanol/air (Koa) model: 2.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.6136 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.792 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
9.4E-007 (Junge-Pankow, Mackay avg)
2.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 221.2 L/kg (MCI method)
Log Koc: 2.345 (MCI method)
Koc : 281.6 L/kg (Kow method)
Log Koc: 2.450 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.592 (BCF = 39.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1351 days (HL = 1.365 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.883 (BCF = 76.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.883 (BAF = 76.44)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 0.000179 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.295 hours
Half-Life from Model Lake : 161.2 hours (6.718 days)
Removal In Wastewater Treatment:
Total removal: 12.59 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.71 percent
Total to Air: 7.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.33 3.12 1000
Water 17.7 900 1000
Soil 81.7 1.8e+003 1000
Sediment 0.228 8.1e+003 0
Persistence Time: 718 hr