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CAS Number: 35178-55-3
SMILES : CC(=C1CCC2(C(C1(=O))O2)C)C
CHEM : 1-methyl-4-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-5-one
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 3.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0463 (Modified Grain method)
VP (Pa, 25 deg C) : 6.17 (Modified Grain method)
Subcooled liquid VP: 0.0682 mm Hg (25 deg C, Mod-Grain method)
: 9.09 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 113.3
log Kow used: 3.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2479 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.03E-007 atm-m3/mole (9.15E-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: 8.938E-005 atm-m3/mole (9.056E+000 Pa-m3/mole)
VP: 0.0463 mm Hg (source: MPBPVP)
WS: 113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (KowWin est)
Log Kaw used: -4.433 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.653
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1440
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5886 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4225 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4576
Biowin6 (MITI Non-Linear Model): 0.3217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5866
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): 9.09 Pa (0.0682 mm Hg)
Log Koa (Koawin est ): 7.653
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.3E-007
Octanol/air (Koa) model: 1.1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.19E-005
Mackay model : 2.64E-005
Octanol/air (Koa) model: 0.000882
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.8168 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.261 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
1.92E-005 (Junge-Pankow, Mackay avg)
0.000882 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.86 L/kg (MCI method)
Log Koc: 1.489 (MCI method)
Koc : 647.4 L/kg (Kow method)
Log Koc: 2.811 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.251E-003 L/mol-sec
Ka Half-Life at pH 7: 175.522 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.793 (BCF = 62.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1135 days (HL = 1.299 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.126 (BCF = 133.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.126 (BAF = 133.6)
log Kow used: 3.22 (estimated)
Volatilization from Water:
Henry LC: 9.03E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 837.2 hours (34.89 days)
Half-Life from Model Lake : 9242 hours (385.1 days)
Removal In Wastewater Treatment:
Total removal: 8.11 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.92 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.032 0.467 1000
Water 33.9 900 1000
Soil 66 1.8e+003 1000
Sediment 0.114 8.1e+003 0
Persistence Time: 751 hr