2-Methyl-2-(methylsulfonyl)propanenitrile
CC(C)(C#N)S(=O)(=O)C
InChI=1S/C5H9NO2S/c1-5(2,4-6)9(3,7)8/h1-3H3
MPXOEOMIERYCLI-UHFFFAOYSA-N
CSID:2283120, http://www.chemspider.com/Chemical-Structure.2283120.html (accessed 21:43, Jun 3, 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) = -0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.24 (Adapted Stein & Brown method) Melting Pt (deg C): 56.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00724 (Modified Grain method) Subcooled liquid VP: 0.0141 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): 1.151e+005 log Kow used: -0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6667e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.51 (KowWin est) Log Kaw used: -6.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8005 Biowin2 (Non-Linear Model) : 0.9789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5794 (weeks-months) Biowin4 (Primary Survey Model) : 3.4167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4147 Biowin6 (MITI Non-Linear Model): 0.2626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2631 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): 1.88 Pa (0.0141 mm Hg) Log Koa (Koawin est ): 6.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-006 Octanol/air (Koa) model: 4.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-005 Mackay model : 0.000128 Octanol/air (Koa) model: 3.25E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3954 E-12 cm3/molecule-sec Half-Life = 7.665 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 91.985 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.569 Log Koc: 0.933 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: -0.51 (estimated) Volatilization from Water: Henry LC: 4.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.558E+005 hours (6491 days) Half-Life from Model Lake : 1.699E+006 hours (7.081E+004 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 0.0636 184 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 966 hr
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