Try beta.chemspider
1,4,4,8-Tetramethyl-12-oxatricyclo[6.3.1.0~2,5~]dodecan-9-one
CC1(CC2C1CCC3(C(=O)CCC2(O3)C)C)C
InChI=1S/C15H24O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-11H,5-9H2,1-4H3
PPGUUDJMTMGALC-UHFFFAOYSA-N
CSID:3534981, http://www.chemspider.com/Chemical-Structure.3534981.html (accessed 14:50, Apr 26, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.23 (Adapted Stein & Brown method) Melting Pt (deg C): 94.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00065 (Modified Grain method) Subcooled liquid VP: 0.00304 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): 8.786 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.301E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -4.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2573 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0093 (months ) Biowin4 (Primary Survey Model) : 3.0145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4562 Biowin6 (MITI Non-Linear Model): 0.2021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6552 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): 0.405 Pa (0.00304 mm Hg) Log Koa (Koawin est ): 8.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E-006 Octanol/air (Koa) model: 7.55E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000267 Mackay model : 0.000592 Octanol/air (Koa) model: 0.006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.1279 E-12 cm3/molecule-sec Half-Life = 0.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00043 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.8 Log Koc: 2.242 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 = 2.460 (BCF = 288.6) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 901.7 hours (37.57 days) Half-Life from Model Lake : 9966 hours (415.2 days) Removal In Wastewater Treatment: Total removal: 34.86 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.241 10.2 1000 Water 12.9 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 4.95 1.3e+004 0 Persistence Time: 1.73e+003 hr
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