Try beta.chemspider
2,2,4,4,6,6-Hexamethyl-1,3,5-cyclohexanetrione
CC1(C(=O)C(C(=O)C(C1=O)(C)C)(C)C)C
InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3
DXLKLICKNIROHG-UHFFFAOYSA-N
CSID:120384, http://www.chemspider.com/Chemical-Structure.120384.html (accessed 13:10, May 11, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.69 (Adapted Stein & Brown method) Melting Pt (deg C): 110.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000209 (Modified Grain method) Subcooled liquid VP: 0.00146 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): 26.58 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2087e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.176E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -8.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1161 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0307 (months ) Biowin4 (Primary Survey Model) : 3.0174 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6451 Biowin6 (MITI Non-Linear Model): 0.5669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8197 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): 0.195 Pa (0.00146 mm Hg) Log Koa (Koawin est ): 12.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E-005 Octanol/air (Koa) model: 0.738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000556 Mackay model : 0.00123 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1824 E-12 cm3/molecule-sec Half-Life = 3.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.332 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.74 Log Koc: 1.565 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 = 2.152 (BCF = 142) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 4.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.081E+007 hours (8.67E+005 days) Half-Life from Model Lake : 2.27E+008 hours (9.459E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000194 80.7 1000 Water 8.88 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.87e+003 hr
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