2-(Benzylamino)ethanesulfonic acid
OS(=O)(=O)CCNCc1ccccc1
InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)
DRWVGXPRVWLEPQ-UHFFFAOYSA-N
CSID:10762074, http://www.chemspider.com/Chemical-Structure.10762074.html (accessed 13:29, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.19 (Adapted Stein & Brown method) Melting Pt (deg C): 131.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-008 (Modified Grain method) Subcooled liquid VP: 8.58E-007 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: -1.19 (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: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.059E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.19 (KowWin est) Log Kaw used: -10.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0354 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9625 (weeks ) Biowin4 (Primary Survey Model) : 3.7625 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1892 Biowin6 (MITI Non-Linear Model): 0.0667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7990 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): 0.000114 Pa (8.58E-007 mm Hg) Log Koa (Koawin est ): 9.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0262 Octanol/air (Koa) model: 0.00127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.486 Mackay model : 0.677 Octanol/air (Koa) model: 0.0923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.5041 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.450 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.62 Log Koc: 1.873 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: -1.19 (estimated) Volatilization from Water: Henry LC: 3.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.816E+009 hours (1.174E+008 days) Half-Life from Model Lake : 3.073E+010 hours (1.28E+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 1.5e-005 2.9 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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