2,3-Butadienenitrile
C=C=CC#N
InChI=1S/C4H3N/c1-2-3-4-5/h3H,1H2
IRLQAJPIHBZROB-UHFFFAOYSA-N
CSID:120542, http://www.chemspider.com/Chemical-Structure.120542.html (accessed 06:47, Mar 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 120.28 (Adapted Stein & Brown method) Melting Pt (deg C): -56.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 15.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.314e+004 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45804 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 : 1.38E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.736E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -2.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0236 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9730 (weeks ) Biowin4 (Primary Survey Model) : 3.6886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6088 Biowin6 (MITI Non-Linear Model): 0.7244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6155 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.92E+003 Pa (14.4 mm Hg) Log Koa (Koawin est ): 2.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E-009 Octanol/air (Koa) model: 1.69E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.64E-008 Mackay model : 1.25E-007 Octanol/air (Koa) model: 1.36E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9600 E-12 cm3/molecule-sec Half-Life = 2.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.877 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000750 E-17 cm3/molecule-sec Half-Life = 1527.998 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.07E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.441 Log Koc: 0.809 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: 0.59 (estimated) Volatilization from Water: Henry LC: 0.000138 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.246 hours Half-Life from Model Lake : 114 hours (4.748 days) Removal In Wastewater Treatment: Total removal: 8.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.67 percent Total to Air: 6.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.1 51.7 1000 Water 47.1 360 1000 Soil 41.8 720 1000 Sediment 0.0893 3.24e+003 0 Persistence Time: 229 hr
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