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3-Hydroxy-5-mesityl-2-propionyl-2-cyclohexen-1-one
CCC(=O)C\1=C(/O)CC(CC/1=O)c2c(C)cc(C)cc2C
InChI=1S/C18H22O3/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,20H,5,8-9H2,1-4H3
HBXUKEYLLIXGAE-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.81 (Adapted Stein & Brown method) Melting Pt (deg C): 172.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-008 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): 11.38 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.381E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -10.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0023 Biowin2 (Non-Linear Model) : 0.8119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3819 (weeks-months) Biowin4 (Primary Survey Model) : 3.2455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4771 Biowin6 (MITI Non-Linear Model): 0.3264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4961 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 14.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 61.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.9420 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 69.78 Log Koc: 1.844 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 = 2.106 (BCF = 127.6) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 4.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.337E+009 hours (9.736E+007 days) Half-Life from Model Lake : 2.549E+010 hours (1.062E+009 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.000236 1.66 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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