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2-Benzoylcyclododecanone
c1ccc(cc1)C(=O)C2CCCCCCCCCCC2=O
InChI=1S/C19H26O2/c20-18-15-11-6-4-2-1-3-5-10-14-17(18)19(21)16-12-8-7-9-13-16/h7-9,12-13,17H,1-6,10-11,14-15H2
KYKFKHJDOGHZIA-UHFFFAOYSA-N
CSID:3325596, http://www.chemspider.com/Chemical-Structure.3325596.html (accessed 05:07, Apr 30, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.29 (Adapted Stein & Brown method) Melting Pt (deg C): 141.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-007 (Modified Grain method) Subcooled liquid VP: 6.54E-006 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): 1.083 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.493E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -5.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7529 Biowin2 (Non-Linear Model) : 0.4588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5433 (weeks-months) Biowin4 (Primary Survey Model) : 3.3950 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3463 Biowin6 (MITI Non-Linear Model): 0.2245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3674 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): 0.000872 Pa (6.54E-006 mm Hg) Log Koa (Koawin est ): 10.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00344 Octanol/air (Koa) model: 0.0111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 0.471 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8334 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3964 Log Koc: 3.598 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 = 2.187 (BCF = 153.8) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 3.73E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.657E+004 hours (1107 days) Half-Life from Model Lake : 2.9E+005 hours (1.208E+004 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.145 11.2 1000 Water 10.6 900 1000 Soil 72.2 1.8e+003 1000 Sediment 17.1 8.1e+003 0 Persistence Time: 1.7e+003 hr
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