SMILES : O=C1CC(CC2OC12C)C(=C)C
CHEM : (1R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 231.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0758 (Modified Grain method)
Subcooled liquid VP: 0.106 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): 221.1
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10449 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.22E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.498E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -4.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.182
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) : 0.4820
Biowin6 (MITI Non-Linear Model): 0.3020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6146
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): 14.1 Pa (0.106 mm Hg)
Log Koa (Koawin est ): 7.182
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-007
Octanol/air (Koa) model: 3.73E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-006
Mackay model : 1.7E-005
Octanol/air (Koa) model: 0.000299
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.7826 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.981 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): 1.23E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.37
Log Koc: 1.056
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 1.336E-004 L/mol-sec
Ka Half-Life at pH 7: 1644.303 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.520 (BCF = 33.11)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 1.22E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 931.9 hours (38.83 days)
Half-Life from Model Lake : 6872 hours (286.3 days)
Removal In Wastewater Treatment:
Total removal: 4.86 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.157 3.38 1000
Water 20.2 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.353 8.1e+003 0
Persistence Time: 1e+003 hr