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2-Chloro-6-methylbenzenesulfonyl chloride
CC1=C(C(=CC=C1)Cl)S(=O)(=O)Cl
InChI=1S/C7H6Cl2O2S/c1-5-3-2-4-6(8)7(5)12(9,10)11/h2-4H,1H3
FJVZVTWCAGCLCS-UHFFFAOYSA-N
CSID:10712989, http://www.chemspider.com/Chemical-Structure.10712989.html (accessed 03:59, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.61 (Adapted Stein & Brown method) Melting Pt (deg C): 91.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000217 (Modified Grain method) Subcooled liquid VP: 0.000945 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): 9.551 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2034.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.729E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -3.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5126 Biowin2 (Non-Linear Model) : 0.1644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4203 (weeks-months) Biowin4 (Primary Survey Model) : 3.2891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1148 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2243 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): 0.126 Pa (0.000945 mm Hg) Log Koa (Koawin est ): 7.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-005 Octanol/air (Koa) model: 1.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000859 Mackay model : 0.0019 Octanol/air (Koa) model: 0.000905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9016 E-12 cm3/molecule-sec Half-Life = 11.864 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 406.3 Log Koc: 2.609 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 = 2.482 (BCF = 303.7) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 7.16E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 124.2 hours (5.176 days) Half-Life from Model Lake : 1481 hours (61.7 days) Removal In Wastewater Treatment: Total removal: 36.53 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.91 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.25 285 1000 Water 16.1 900 1000 Soil 76.5 1.8e+003 1000 Sediment 5.14 8.1e+003 0 Persistence Time: 1.16e+003 hr
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