1,1,2-Ethenetricarbonitrile
C(=C(C#N)C#N)C#N
InChI=1S/C5HN3/c6-2-1-5(3-7)4-8/h1H
ZRSVHSCCNNSGKM-UHFFFAOYSA-N
CSID:120538, http://www.chemspider.com/Chemical-Structure.120538.html (accessed 16:47, Mar 28, 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) = -0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.75 (Adapted Stein & Brown method) Melting Pt (deg C): 53.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00149 (Modified Grain method) Subcooled liquid VP: 0.00272 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): 1.905e+005 log Kow used: -0.57 (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: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.57 (KowWin est) Log Kaw used: -7.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6195 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months) Biowin4 (Primary Survey Model) : 3.5034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6266 Biowin6 (MITI Non-Linear Model): 0.5696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7626 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): 0.363 Pa (0.00272 mm Hg) Log Koa (Koawin est ): 6.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-006 Octanol/air (Koa) model: 2.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000299 Mackay model : 0.000661 Octanol/air (Koa) model: 0.000189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3559 E-12 cm3/molecule-sec Half-Life = 30.050 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: OVERALL Ozone Rate Constant = 0.000022 E-17 cm3/molecule-sec Half-Life = 52388.508 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.36 Log Koc: 1.946 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 = 0.500 (BCF = 3.162) log Kow used: -0.57 (estimated) Volatilization from Water: Henry LC: 6.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.703E+005 hours (3.626E+004 days) Half-Life from Model Lake : 9.495E+006 hours (3.956E+005 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 0.00956 721 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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