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- Non-standard isotope
5-(2-Methyl-2-propanyl)(3-~2~H)-2-cyclohexen-1-one
O=C1\C=C(\[2H])CC(C(C)(C)C)C1
InChI=1S/C10H16O/c1-10(2,3)8-5-4-6-9(11)7-8/h4,6,8H,5,7H2,1-3H3/i4D
HKCXYOVZUYHZRL-QYKNYGDISA-N
CSID:8972258, http://www.chemspider.com/Chemical-Structure.8972258.html (accessed 09:37, May 12, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.46 (Adapted Stein & Brown method) Melting Pt (deg C): 9.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.271 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 211.8 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-005 atm-m3/mole Group Method: 1.51E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.563E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -2.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4980 Biowin2 (Non-Linear Model) : 0.2093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months) Biowin4 (Primary Survey Model) : 3.4524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5101 Biowin6 (MITI Non-Linear Model): 0.4556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4764 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): 33.6 Pa (0.252 mm Hg) Log Koa (Koawin est ): 5.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-008 Octanol/air (Koa) model: 7.71E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.22E-006 Mackay model : 7.14E-006 Octanol/air (Koa) model: 6.17E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.7189 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.983 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 5.18E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.1 Log Koc: 2.034 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.594 (BCF = 39.27) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.51E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 49.1 hours (2.046 days) Half-Life from Model Lake : 639.1 hours (26.63 days) Removal In Wastewater Treatment: Total removal: 6.30 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.38 percent Total to Air: 0.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.176 3.41 1000 Water 18.9 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 981 hr
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