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CAS Num: 001195-92-2
SMILES : O(C1(CCC(C(=C)C)C2)C)C12
CHEM : 7-Oxabicyclo 4.1.0 heptane, 1-methyl-4-(1-methylethenyl)-
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) = 3.43
Log Kow (Exper. database match) = 3.20
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 175.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 212 (Mean VP of Antoine & Grain methods)
BP (exp database): 113.5 @ 50 mm Hg deg C
VP (exp database): 6.23E-01 mm Hg (8.31E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 137.2
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 702 mg/L (25 deg C)
Exper. Ref: FICHAN,I ET AL. (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 392.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-004 atm-m3/mole (4.56E+001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.78E-04 atm-m3/mole (1.80E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.321E-003 atm-m3/mole (2.352E+002 Pa-m3/mole)
VP: 1.59 mm Hg (source: MPBPVP)
WS: 137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -2.138 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.338
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) : 0.4256
Biowin6 (MITI Non-Linear Model): 0.2629
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3427
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): 83.1 Pa (0.623 mm Hg)
Log Koa (Koawin est ): 5.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-008
Octanol/air (Koa) model: 5.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-006
Mackay model : 2.89E-006
Octanol/air (Koa) model: 4.28E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.8129 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.043 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.1E-006 (Junge-Pankow, Mackay avg)
4.28E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 248.7 L/kg (MCI method)
Log Koc: 2.396 (MCI method)
Koc : 402.3 L/kg (Kow method)
Log Koc: 2.605 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 5.742E+000 L/mol-sec
Ka Half-Life at pH 7: 13.970 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.778 (BCF = 60.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3839 days (HL = 2.42 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.160 (BCF = 144.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.160 (BAF = 144.7)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 0.000178 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.317 hours
Half-Life from Model Lake : 161.5 hours (6.728 days)
Removal In Wastewater Treatment:
Total removal: 14.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.34 percent
Total to Air: 7.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.349 3.47 1000
Water 17.2 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.245 8.1e+003 0
Persistence Time: 739 hr