3-Methylbenzenesulfonic acid
Cc1cccc(c1)S(=O)(=O)O
InChI=1S/C7H8O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
JDQDSEVNMTYMOC-UHFFFAOYSA-N
CSID:95028, http://www.chemspider.com/Chemical-Structure.95028.html (accessed 23:35, Dec 1, 2023)
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) = -0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.69 (Adapted Stein & Brown method) Melting Pt (deg C): 101.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-006 (Modified Grain method) Subcooled liquid VP: 1.74E-005 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): 2.023e+005 log Kow used: -0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.472E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.62 (KowWin est) Log Kaw used: -6.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4965 Biowin2 (Non-Linear Model) : 0.5280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8860 (weeks ) Biowin4 (Primary Survey Model) : 3.5524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2963 Biowin6 (MITI Non-Linear Model): 0.2729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2942 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): 0.00232 Pa (1.74E-005 mm Hg) Log Koa (Koawin est ): 6.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00129 Octanol/air (Koa) model: 5.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0446 Mackay model : 0.0938 Octanol/air (Koa) model: 4.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3643 E-12 cm3/molecule-sec Half-Life = 7.840 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 94.080 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.12 Log Koc: 1.282 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 = 0.500 (BCF = 3.162) log Kow used: -0.62 (estimated) Volatilization from Water: Henry LC: 2.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.764E+005 hours (1.152E+004 days) Half-Life from Model Lake : 3.015E+006 hours (1.256E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0682 188 1000 Water 38.9 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
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