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1-(Allylsulfonyl)-4-methylbenzene
Cc1ccc(cc1)S(=O)(=O)CC=C
InChI=1S/C10H12O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3
QTTZZUJXQPUOTF-UHFFFAOYSA-N
CSID:86908, http://www.chemspider.com/Chemical-Structure.86908.html (accessed 14:13, Jun 16, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.03 (Adapted Stein & Brown method) Melting Pt (deg C): 84.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000295 (Modified Grain method) Subcooled liquid VP: 0.00108 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): 976.5 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 703.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.802E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -4.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7088 Biowin2 (Non-Linear Model) : 0.6897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6906 (weeks-months) Biowin4 (Primary Survey Model) : 3.4960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2706 Biowin6 (MITI Non-Linear Model): 0.1373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1120 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): 0.144 Pa (0.00108 mm Hg) Log Koa (Koawin est ): 6.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-005 Octanol/air (Koa) model: 3.03E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000752 Mackay model : 0.00166 Octanol/air (Koa) model: 2.42E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8095 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 709.6 Log Koc: 2.851 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 = 0.806 (BCF = 6.398) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.81E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 454.6 hours (18.94 days) Half-Life from Model Lake : 5077 hours (211.5 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.342 5.58 1000 Water 31.9 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.118 8.1e+003 0 Persistence Time: 779 hr
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