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CAS Num: 023267-57-4
SMILES : O=C(C=CC(O1)(C1(CCC2)C)C2(C)C)C
CHEM : 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 262.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0105 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4 (Modified Grain method)
Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)
: 3.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 123.6
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 163.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-008 atm-m3/mole (2.73E-003 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: 2.328E-005 atm-m3/mole (2.359E+000 Pa-m3/mole)
VP: 0.0105 mm Hg (source: MPBPVP)
WS: 124 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -5.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.887
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2439
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0713 (months )
Biowin4 (Primary Survey Model) : 3.0549 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4877
Biowin6 (MITI Non-Linear Model): 0.3273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6411
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): 3.17 Pa (0.0238 mm Hg)
Log Koa (Koawin est ): 8.887
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.45E-007
Octanol/air (Koa) model: 0.000189
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.41E-005
Mackay model : 7.56E-005
Octanol/air (Koa) model: 0.0149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.5195 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.3595 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.964 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.236250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.851 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.425 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.49E-005 (Junge-Pankow, Mackay avg)
0.0149 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 144.6 L/kg (MCI method)
Log Koc: 2.160 (MCI method)
Koc : 447.5 L/kg (Kow method)
Log Koc: 2.651 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.006E+010 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.357E+009 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 0.001 seconds [cis-isomer]
Ka Half-Life at pH 7: 0.003 seconds [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.603 (BCF = 40.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1533 days (HL = 0.7026 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.841 (BCF = 69.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.841 (BAF = 69.36)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 2.7E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.13E+004 hours (1304 days)
Half-Life from Model Lake : 3.416E+005 hours (1.423E+004 days)
Removal In Wastewater Treatment:
Total removal: 5.14 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0741 4.23 1000
Water 17.3 1.44e+003 1000
Soil 82.5 2.88e+003 1000
Sediment 0.162 1.3e+004 0
Persistence Time: 1.71e+003 hr