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4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
Cc1ccccc1C(=O)Oc2ccc(cc2)Sc3ccc(cc3)O
InChI=1S/C20H16O3S/c1-14-4-2-3-5-19(14)20(22)23-16-8-12-18(13-9-16)24-17-10-6-15(21)7-11-17/h2-13,21H,1H3
QBSQUMNFLQGRAU-UHFFFAOYSA-N
CSID:742121, http://www.chemspider.com/Chemical-Structure.742121.html (accessed 05:22, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.27 (Adapted Stein & Brown method) Melting Pt (deg C): 196.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-010 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 0.6825 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.062E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -9.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9321 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5775 (weeks-months) Biowin4 (Primary Survey Model) : 3.5625 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2594 Biowin6 (MITI Non-Linear Model): 0.0757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4283 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): 2.72E-006 Pa (2.04E-008 mm Hg) Log Koa (Koawin est ): 14.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 180 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6178 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.708 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.09E+005 Log Koc: 5.490 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.322E-001 L/mol-sec Kb Half-Life at pH 8: 18.560 days Kb Half-Life at pH 7: 185.602 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.465 (BCF = 2920) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 8.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+008 hours (5.215E+006 days) Half-Life from Model Lake : 1.365E+009 hours (5.689E+007 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.00251 7.42 1000 Water 5.97 900 1000 Soil 62 1.8e+003 1000 Sediment 32 8.1e+003 0 Persistence Time: 2.63e+003 hr
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