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CAS Number: 92356-06-4
SMILES : Cc1c(occ1)CC2C(O2)(C)C
CHEM : 2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methylfuran
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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.214 (Modified Grain method)
VP (Pa, 25 deg C) : 28.5 (Modified Grain method)
Subcooled liquid VP: 0.218 mm Hg (25 deg C, Mod-Grain method)
: 29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 227.6
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 566.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-005 atm-m3/mole (2.53E+000 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: 2.056E-004 atm-m3/mole (2.084E+001 Pa-m3/mole)
VP: 0.214 mm Hg (source: MPBPVP)
WS: 228 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -2.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.861
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2465
Biowin2 (Non-Linear Model) : 0.0339
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4614 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3077 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3022
Biowin6 (MITI Non-Linear Model): 0.1613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5595
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): 29.1 Pa (0.218 mm Hg)
Log Koa (Koawin est ): 5.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-007
Octanol/air (Koa) model: 1.78E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.73E-006
Mackay model : 8.26E-006
Octanol/air (Koa) model: 1.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.0673 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.972 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.99E-006 (Junge-Pankow, Mackay avg)
1.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 441 L/kg (MCI method)
Log Koc: 2.644 (MCI method)
Koc : 264.2 L/kg (Kow method)
Log Koc: 2.422 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.291E-002 L/mol-sec
Ka Half-Life at pH 7: 3.491 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.559 (BCF = 36.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7926 days (HL = 0.1612 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.546 (BCF = 35.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.546 (BAF = 35.19)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 2.5E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.51 hours (1.313 days)
Half-Life from Model Lake : 451.8 hours (18.83 days)
Removal In Wastewater Treatment:
Total removal: 6.00 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.57 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 1.94 1000
Water 18.1 900 1000
Soil 81.4 1.8e+003 1000
Sediment 0.442 8.1e+003 0
Persistence Time: 971 hr