- 1 of 2 defined stereocentres
(5R)-2-Methyl-5-(2-methyl-2-oxiranyl)-2-cyclohexen-1-one
O=C2\C(=C/C[C@@H](C1(OC1)C)C2)C CopyCopied
InChI=1S/C10H14O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1 CopyCopied
GYDNZKYKQMXPLK-HNHGDDPOSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.17 (Adapted Stein & Brown method) Melting Pt (deg C): 49.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0297 (Modified Grain method) Subcooled liquid VP: 0.0496 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): 2418 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2425 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 : 1.08E-007 atm-m3/mole Group Method: 7.39E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.686E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -5.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.025 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) : 0.4831 Biowin6 (MITI Non-Linear Model): 0.3775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7005 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): 6.61 Pa (0.0496 mm Hg) Log Koa (Koawin est ): 7.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54E-007 Octanol/air (Koa) model: 2.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.64E-005 Mackay model : 3.63E-005 Octanol/air (Koa) model: 0.000208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.8029 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.128 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.53 Log Koc: 1.098 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.320E-001 L/mol-sec Ka Half-Life at pH 7: 345.750 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.583 (BCF = 3.83) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6991 hours (291.3 days) Half-Life from Model Lake : 7.637E+004 hours (3182 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0915 1.4 1000 Water 37.4 900 1000 Soil 62.4 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 734 hr
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