3-Hydroxybenzenesulfonic acid
c1cc(cc(c1)S(=O)(=O)O)O
InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
ZCLXQTGLKVQKFD-UHFFFAOYSA-N
CSID:10967, http://www.chemspider.com/Chemical-Structure.10967.html (accessed 00:11, Apr 17, 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) = -1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.52 (Adapted Stein & Brown method) Melting Pt (deg C): 128.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-007 (Modified Grain method) Subcooled liquid VP: 3.62E-006 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): 1e+006 log Kow used: -1.65 (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: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.631E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.65 (KowWin est) Log Kaw used: -10.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5567 Biowin2 (Non-Linear Model) : 0.6025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0129 (weeks ) Biowin4 (Primary Survey Model) : 3.6578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3132 Biowin6 (MITI Non-Linear Model): 0.2983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1583 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): 0.000483 Pa (3.62E-006 mm Hg) Log Koa (Koawin est ): 9.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00622 Octanol/air (Koa) model: 0.000513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.332 Octanol/air (Koa) model: 0.0394 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4052 E-12 cm3/molecule-sec Half-Life = 1.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.333 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.258 (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: -1.65 (estimated) Volatilization from Water: Henry LC: 2.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.949E+009 hours (1.229E+008 days) Half-Life from Model Lake : 3.217E+010 hours (1.341E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.75e-006 34.7 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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