2,2'-(1,6-Dioxo-1,6-hexanediyl)bis(5,5-dimethyl-1,3-cyclohexanedione)
CC1(CC(=O)C(C(=O)C1)C(=O)CCCCC(=O)C2C(=O)CC(CC2=O)(C)C)C
InChI=1S/C22H30O6/c1-21(2)9-15(25)19(16(26)10-21)13(23)7-5-6-8-14(24)20-17(27)11-22(3,4)12-18(20)28/h19-20H,5-12H2,1-4H3
WYLIIXXBYSXLGN-UHFFFAOYSA-N
CSID:2490497, http://www.chemspider.com/Chemical-Structure.2490497.html (accessed 13:48, Nov 30, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.24 (Adapted Stein & Brown method) Melting Pt (deg C): 224.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 2.09E-008 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): 0.1393 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6314e+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 : 1.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.643E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -18.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2348 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7771 (months ) Biowin4 (Primary Survey Model) : 2.8442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6952 Biowin6 (MITI Non-Linear Model): 0.3857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7992 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): 2.79E-006 Pa (2.09E-008 mm Hg) Log Koa (Koawin est ): 23.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08 Octanol/air (Koa) model: 4.99E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4365 E-12 cm3/molecule-sec Half-Life = 0.651 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.887E+004 Log Koc: 4.949 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 = 3.268 (BCF = 1854) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.806E+016 hours (2.836E+015 days) Half-Life from Model Lake : 7.424E+017 hours (3.093E+016 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 4e-012 15.6 1000 Water 5.55 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 23.4 1.3e+004 0 Persistence Time: 3.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight