Trispiro[2.1.2~5~.1.2~9~.1~3~]dodecane-4,8,12-trione
C1CC12C(=O)C3(CC3)C(=O)C4(C2=O)CC4
InChI=1S/C12H12O3/c13-7-10(1-2-10)8(14)12(5-6-12)9(15)11(7)3-4-11/h1-6H2
SDPFISLTLVKFQE-UHFFFAOYSA-N
CSID:9118818, http://www.chemspider.com/Chemical-Structure.9118818.html (accessed 07:02, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.11 (Adapted Stein & Brown method) Melting Pt (deg C): 125.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-005 (Modified Grain method) Subcooled liquid VP: 0.000695 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): 55.45 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0286e+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 : 3.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.392E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -9.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1190 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0441 (months ) Biowin4 (Primary Survey Model) : 3.0261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7790 Biowin6 (MITI Non-Linear Model): 0.8515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0624 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): 0.0927 Pa (0.000695 mm Hg) Log Koa (Koawin est ): 13.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E-005 Octanol/air (Koa) model: 4.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00117 Mackay model : 0.00258 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5376 E-12 cm3/molecule-sec Half-Life = 19.894 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.62 Log Koc: 1.896 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 = 1.893 (BCF = 78.09) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 3.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.391E+008 hours (9.961E+006 days) Half-Life from Model Lake : 2.608E+009 hours (1.087E+008 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.71e-005 477 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 2.8e+003 hr
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