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1-[4-(5-Tetradecanyl)phenyl]-1-propanone
CCCCCCCCCC(CCCC)c1ccc(cc1)C(=O)CC
InChI=1S/C23H38O/c1-4-7-9-10-11-12-13-15-20(14-8-5-2)21-16-18-22(19-17-21)23(24)6-3/h16-20H,4-15H2,1-3H3
MDPMIKYIANJJEY-UHFFFAOYSA-N
CSID:3417818, http://www.chemspider.com/Chemical-Structure.3417818.html (accessed 11:04, May 22, 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) = 9.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.43 (Adapted Stein & Brown method) Melting Pt (deg C): 134.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-007 (Modified Grain method) Subcooled liquid VP: 8.58E-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): 0.0001597 log Kow used: 9.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-004 atm-m3/mole Group Method: 1.58E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.852E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.02 (KowWin est) Log Kaw used: -1.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8685 Biowin2 (Non-Linear Model) : 0.8934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9680 (weeks ) Biowin4 (Primary Survey Model) : 3.8182 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4638 Biowin6 (MITI Non-Linear Model): 0.4431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5812 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): 0.00114 Pa (8.58E-006 mm Hg) Log Koa (Koawin est ): 10.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00262 Octanol/air (Koa) model: 0.011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0865 Mackay model : 0.173 Octanol/air (Koa) model: 0.468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7325 E-12 cm3/molecule-sec Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.065E+005 Log Koc: 5.609 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 = 0.500 (BCF = 3.162) log Kow used: 9.02 (estimated) Volatilization from Water: Henry LC: 0.00158 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.529 hours Half-Life from Model Lake : 180 hours (7.502 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.344 10.8 1000 Water 3.71 360 1000 Soil 28.5 720 1000 Sediment 67.5 3.24e+003 0 Persistence Time: 1.26e+003 hr
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