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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2-(3-Hydroxypropyl)-2,8,8-trimethylcyclooctanone
AIDS147598
AIDS-147598
NCI60_027622
NSC677304
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): 332.10 (Adapted Stein & Brown method) Melting Pt (deg C): 102.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 137 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 755.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.413E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -6.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4375 Biowin2 (Non-Linear Model) : 0.0480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4122 (weeks-months) Biowin4 (Primary Survey Model) : 3.3215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7009 Biowin6 (MITI Non-Linear Model): 0.7606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8523 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): 0.00225 Pa (1.69E-005 mm Hg) Log Koa (Koawin est ): 9.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00133 Octanol/air (Koa) model: 0.000782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0459 Mackay model : 0.0963 Octanol/air (Koa) model: 0.0589 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8455 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.55 Log Koc: 1.803 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 = 78.19) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 1.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.894E+004 hours (2039 days) Half-Life from Model Lake : 5.34E+005 hours (2.225E+004 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 0.103 10.3 1000 Water 13.5 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.718 8.1e+003 0 Persistence Time: 1.54e+003 hr