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CAS Num: 002437-97-0
SMILES : O(C(C(=CCC12)C)C1)C2(C)C
CHEM : 6-Oxabicyclo 3.2.1 oct-3-ene, 4,7,7-trimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 186.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 150 (Mean VP of Antoine & Grain methods)
BP (exp database): 183.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 198.6
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 521.5 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 : 1.68E-003 atm-m3/mole (1.70E+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: 1.130E-003 atm-m3/mole (1.145E+002 Pa-m3/mole)
VP: 1.12 mm Hg (source: MPBPVP)
WS: 199 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -1.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.173
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1438
Biowin2 (Non-Linear Model) : 0.0133
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6420 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4649 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4001
Biowin6 (MITI Non-Linear Model): 0.2181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2288
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): 137 Pa (1.03 mm Hg)
Log Koa (Koawin est ): 4.173
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-008
Octanol/air (Koa) model: 3.66E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-007
Mackay model : 1.75E-006
Octanol/air (Koa) model: 2.92E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.9314 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.212 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.27E-006 (Junge-Pankow, Mackay avg)
2.92E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 242 L/kg (MCI method)
Log Koc: 2.384 (MCI method)
Koc : 315.8 L/kg (Kow method)
Log Koc: 2.499 (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 = 1.654 (BCF = 45.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3761 days (HL = 2.378 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.995 (BAF = 98.91)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 0.00168 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.689 hours
Half-Life from Model Lake : 121.9 hours (5.079 days)
Removal In Wastewater Treatment:
Total removal: 43.27 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 4.41 percent
Total to Air: 38.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 0.506 1000
Water 28.6 900 1000
Soil 70.9 1.8e+003 1000
Sediment 0.397 8.1e+003 0
Persistence Time: 303 hr