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2-(4-Benzoylphenoxy)-1-(2-thienyl)ethanone
c1ccc(cc1)C(=O)c2ccc(cc2)OCC(=O)c3cccs3
InChI=1S/C19H14O3S/c20-17(18-7-4-12-23-18)13-22-16-10-8-15(9-11-16)19(21)14-5-2-1-3-6-14/h1-12H,13H2
RRKGHJOWHFPTQE-UHFFFAOYSA-N
CSID:3968691, http://www.chemspider.com/Chemical-Structure.3968691.html (accessed 00:29, Jul 6, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.72 (Adapted Stein & Brown method) Melting Pt (deg C): 185.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-009 (Modified Grain method) Subcooled liquid VP: 4.21E-007 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): 4.325 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.690E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -8.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8677 Biowin2 (Non-Linear Model) : 0.8281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4057 (weeks-months) Biowin4 (Primary Survey Model) : 3.4202 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3318 Biowin6 (MITI Non-Linear Model): 0.1278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6707 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): 5.61E-005 Pa (4.21E-007 mm Hg) Log Koa (Koawin est ): 12.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0534 Octanol/air (Koa) model: 0.791 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.81 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.3409 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2883 Log Koc: 3.460 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 = 1.455 (BCF = 28.49) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 5.89E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.785E+007 hours (7.437E+005 days) Half-Life from Model Lake : 1.947E+008 hours (8.113E+006 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.00154 7.48 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.03 8.1e+003 0 Persistence Time: 1.87e+003 hr
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