3-Isopropylidene-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CC(=C1CCC2(C(C1=O)O2)C)C
InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3
AKASWINDKIEEBO-UHFFFAOYSA-N
CSID:55800, http://www.chemspider.com/Chemical-Structure.55800.html (accessed 16:33, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): 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) Subcooled liquid VP: 0.0682 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): 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 v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.938E-005 atm-m3/mole 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 = 105.5390 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 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,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.47 Log Koc: 1.060 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.251E-003 L/mol-sec Ka Half-Life at pH 7: 175.522 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.781 (BCF = 60.46) 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 0.0217 0.463 1000 Water 18.8 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.708 8.1e+003 0 Persistence Time: 1.03e+003 hr
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