2-(11-Hydroxyundecyl)-2,8,8-trimethylcyclooctanone
O=C1C(CCCCCC1(CCCCCCCCCCCO)C)(C)C CopyCopied
InChI=1S/C22H42O2/c1-21(2)16-12-11-14-18-22(3,20(21)24)17-13-9-7-5-4-6-8-10-15-19-23/h23H,4-19H2,1-3H3 CopyCopied
AVVHASCLAPEHMY-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
AIDS147599 [DBID]
AIDS-147599 [DBID]
NCI60_027623 [DBID]
NSC677305 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.49 (Adapted Stein & Brown method) Melting Pt (deg C): 160.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 0.01379 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.329E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -5.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3841 Biowin2 (Non-Linear Model) : 0.0101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1642 (months ) Biowin4 (Primary Survey Model) : 3.1596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7624 Biowin6 (MITI Non-Linear Model): 0.7945 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6444 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): 4.36E-006 Pa (3.27E-008 mm Hg) Log Koa (Koawin est ): 12.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.688 Octanol/air (Koa) model: 0.689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1498 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8510 Log Koc: 3.930 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 = 2.904 (BCF = 801.3) log Kow used: 7.30 (estimated) Volatilization from Water: Henry LC: 1.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6193 hours (258.1 days) Half-Life from Model Lake : 6.772E+004 hours (2822 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.0491 7.1 1000 Water 1.42 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 4.95e+003 hr
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