2,6,6-Trimethyl-2-cyclohexene-1,4-dione
CC1=CC(=O)CC(C1=O)(C)C
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
AYJXHIDNNLJQDT-UHFFFAOYSA-N
CSID:56162, http://www.chemspider.com/Chemical-Structure.56162.html (accessed 00:29, Apr 20, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.82 (Adapted Stein & Brown method) Melting Pt (deg C): 56.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0185 (Modified Grain method) Subcooled liquid VP: 0.0358 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): 1839 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1124.9 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 : 1.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.014E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -6.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5048 Biowin2 (Non-Linear Model) : 0.1441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6058 (weeks-months) Biowin4 (Primary Survey Model) : 3.4303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5896 Biowin6 (MITI Non-Linear Model): 0.6274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7142 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): 4.77 Pa (0.0358 mm Hg) Log Koa (Koawin est ): 8.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E-007 Octanol/air (Koa) model: 3.37E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.27E-005 Mackay model : 5.03E-005 Octanol/air (Koa) model: 0.00269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.3177 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.727 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): 3.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.748 (BCF = 5.595) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.35E+004 hours (2229 days) Half-Life from Model Lake : 5.838E+005 hours (2.432E+004 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.0777 3.02 1000 Water 28.6 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0969 8.1e+003 0 Persistence Time: 1.03e+003 hr
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