4-Methyl-1-piperazinesulfonic acid
O=S(O)(=O)N1CCN(C)CC1
InChI=1S/C5H12N2O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H2,1H3,(H,8,9,10)
GQPIVVPQPRWBML-UHFFFAOYSA-N
CSID:10693400, http://www.chemspider.com/Chemical-Structure.10693400.html (accessed 23:46, Apr 19, 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) = -4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.42 (Adapted Stein & Brown method) Melting Pt (deg C): 118.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-006 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 1e+006 log Kow used: -4.08 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.596E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.08 (KowWin est) Log Kaw used: -9.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4565 Biowin2 (Non-Linear Model) : 0.1451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5461 (weeks-months) Biowin4 (Primary Survey Model) : 3.2997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1705 Biowin6 (MITI Non-Linear Model): 0.0723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7984 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 5.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 8.38E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 6.7E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1409 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.62 Log Koc: 1.761 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: -4.08 (estimated) Volatilization from Water: Henry LC: 5.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.319E+008 hours (5.495E+006 days) Half-Life from Model Lake : 1.439E+009 hours (5.994E+007 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 8.73e-005 2.33 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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