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4-Biphenylyl 2-phenylcyclopropanesulfonate
c1ccc(cc1)c2ccc(cc2)OS(=O)(=O)C3CC3c4ccccc4
InChI=1S/C21H18O3S/c22-25(23,21-15-20(21)18-9-5-2-6-10-18)24-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14,20-21H,15H2
IBMZKVKNWSYHJJ-UHFFFAOYSA-N
CSID:250617, http://www.chemspider.com/Chemical-Structure.250617.html (accessed 20:05, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.56 (Adapted Stein & Brown method) Melting Pt (deg C): 207.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-010 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 0.1136 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.595E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -6.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8916 Biowin2 (Non-Linear Model) : 0.9009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3939 (weeks-months) Biowin4 (Primary Survey Model) : 3.2834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1929 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2255 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): 4.47E-006 Pa (3.35E-008 mm Hg) Log Koa (Koawin est ): 12.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.672 Octanol/air (Koa) model: 0.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5214 E-12 cm3/molecule-sec Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.495E+006 Log Koc: 6.175 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 = 3.568 (BCF = 3702) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 7.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+005 hours (6360 days) Half-Life from Model Lake : 1.665E+006 hours (6.939E+004 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.134 10.9 1000 Water 6.2 900 1000 Soil 50.9 1.8e+003 1000 Sediment 42.8 8.1e+003 0 Persistence Time: 2.23e+003 hr
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