4-Hydroperoxy-4-methyl-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one
CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)OO
InChI=1S/C15H24O3/c1-13(2,3)10-8-15(7,18-17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3
FNLSGYWVCGOYGD-UHFFFAOYSA-N
CSID:102693, http://www.chemspider.com/Chemical-Structure.102693.html (accessed 11:38, Mar 29, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.65 (Adapted Stein & Brown method) Melting Pt (deg C): 117.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-005 (Modified Grain method) Subcooled liquid VP: 0.000321 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): 10.16 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -6.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0824 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9827 (months ) Biowin4 (Primary Survey Model) : 3.0011 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2972 Biowin6 (MITI Non-Linear Model): 0.0734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2625 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): 0.0428 Pa (0.000321 mm Hg) Log Koa (Koawin est ): 10.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-005 Octanol/air (Koa) model: 0.00275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00558 Octanol/air (Koa) model: 0.18 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0010 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.945 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.00405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3796 Log Koc: 3.579 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 = 2.324 (BCF = 210.9) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.86E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.001E+004 hours (2084 days) Half-Life from Model Lake : 5.457E+005 hours (2.274E+004 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0465 3.71 1000 Water 10.9 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 2.75 1.3e+004 0 Persistence Time: 2.16e+003 hr
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