Try beta.chemspider
4,5-Bis(2,2-dimethylpropanoyl)-2,2,7,7-tetramethyl-3,6-octanedione
CC(C)(C)C(=O)C(C(C(=O)C(C)(C)C)C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChI=1S/C22H38O4/c1-19(2,3)15(23)13(16(24)20(4,5)6)14(17(25)21(7,8)9)18(26)22(10,11)12/h13-14H,1-12H3
DYUAZCJYCTZCEX-UHFFFAOYSA-N
CSID:2505952, http://www.chemspider.com/Chemical-Structure.2505952.html (accessed 06:59, May 17, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.92 (Adapted Stein & Brown method) Melting Pt (deg C): 145.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-006 (Modified Grain method) Subcooled liquid VP: 3.75E-005 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): 0.2324 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 658.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.649E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -10.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1354 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4508 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6163 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2667 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3550 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): 0.005 Pa (3.75E-005 mm Hg) Log Koa (Koawin est ): 15.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0006 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0212 Mackay model : 0.0458 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8766 E-12 cm3/molecule-sec Half-Life = 0.719 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.113E+004 Log Koc: 4.046 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 = 3.200 (BCF = 1585) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.868E+009 hours (7.784E+007 days) Half-Life from Model Lake : 2.038E+010 hours (8.492E+008 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 8.72e-007 17.3 1000 Water 2.8 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 15.5 3.89e+004 0 Persistence Time: 9.63e+003 hr
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