Ethyl 4-methylbenzenesulfonate
CCOS(=O)(=O)c1ccc(cc1)C
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
VRZVPALEJCLXPR-UHFFFAOYSA-N
CSID:6386, http://www.chemspider.com/Chemical-Structure.6386.html (accessed 03:27, Dec 4, 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) = 1.96 Log Kow (Exper. database match) = 1.81 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.61 (Adapted Stein & Brown method) Melting Pt (deg C): 88.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000819 (Modified Grain method) MP (exp database): 34.5 deg C BP (exp database): 173 @ 15 mm Hg deg C Subcooled liquid VP: 0.000997 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): 1242 log Kow used: 1.81 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 319.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.737E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (exp database) Log Kaw used: -4.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.6775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6818 (weeks-months) Biowin4 (Primary Survey Model) : 3.4903 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2405 Biowin6 (MITI Non-Linear Model): 0.1172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0290 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): 0.133 Pa (0.000997 mm Hg) Log Koa (Koawin est ): 6.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-005 Octanol/air (Koa) model: 3.29E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000814 Mackay model : 0.0018 Octanol/air (Koa) model: 2.63E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0454 E-12 cm3/molecule-sec Half-Life = 5.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 62.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 882.1 Log Koc: 2.946 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 = 0.694 (BCF = 4.94) log Kow used: 1.81 (expkow database) Volatilization from Water: Henry LC: 1.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 703.6 hours (29.32 days) Half-Life from Model Lake : 7794 hours (324.8 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.43 125 1000 Water 33.3 900 1000 Soil 64.2 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 824 hr
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