2,2,4,4-Tetramethyl-6-(3-methylbutanoyl)-1,3,5-cyclohexanetrione
CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3
YDWYMAHAWHBPPT-UHFFFAOYSA-N
CSID:2340805, http://www.chemspider.com/Chemical-Structure.2340805.html (accessed 09:14, Dec 1, 2023)
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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.46 (Adapted Stein & Brown method) Melting Pt (deg C): 139.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-006 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 0.7124 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6785e+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 : 3.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.376E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -11.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2802 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0964 (months ) Biowin4 (Primary Survey Model) : 3.0677 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5396 Biowin6 (MITI Non-Linear Model): 0.3286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9778 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): 0.00917 Pa (6.88E-005 mm Hg) Log Koa (Koawin est ): 17.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000327 Octanol/air (Koa) model: 2.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0255 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7022 E-12 cm3/molecule-sec Half-Life = 0.914 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 410.4 Log Koc: 2.613 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 = 3.294 (BCF = 1968) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 3.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.625E+010 hours (1.094E+009 days) Half-Life from Model Lake : 2.864E+011 hours (1.193E+010 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 1.34e-007 21.9 1000 Water 5.38 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.76e+003 hr
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