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Methyl 12-oxo-12-phenyldodecanoate
COC(=O)CCCCCCCCCCC(=O)c1ccccc1
InChI=1S/C19H28O3/c1-22-19(21)16-12-7-5-3-2-4-6-11-15-18(20)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3
ASTXNWXOCUSENG-UHFFFAOYSA-N
CSID:247050, http://www.chemspider.com/Chemical-Structure.247050.html (accessed 12:45, Apr 25, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.18 (Adapted Stein & Brown method) Melting Pt (deg C): 130.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 0.1785 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-007 atm-m3/mole Group Method: 9.52E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.523E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -4.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9117 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6662 (weeks-months) Biowin4 (Primary Survey Model) : 3.6201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8036 Biowin6 (MITI Non-Linear Model): 0.8734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5374 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): 0.0024 Pa (1.8E-005 mm Hg) Log Koa (Koawin est ): 10.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00125 Octanol/air (Koa) model: 0.00857 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0432 Mackay model : 0.0909 Octanol/air (Koa) model: 0.407 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5845 E-12 cm3/molecule-sec Half-Life = 0.608 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.299 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5964 Log Koc: 3.776 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.798 (BCF = 62.84) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 9.52E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.073E+004 hours (447.2 days) Half-Life from Model Lake : 1.172E+005 hours (4884 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.168 14.6 1000 Water 5.66 900 1000 Soil 48.1 1.8e+003 1000 Sediment 46 8.1e+003 0 Persistence Time: 2.32e+003 hr
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