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Isocyanatoethane
CCN=C=O
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
WUDNUHPRLBTKOJ-UHFFFAOYSA-N
CSID:7731, http://www.chemspider.com/Chemical-Structure.7731.html (accessed 01:57, Apr 27, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 67.39 (Adapted Stein & Brown method) Melting Pt (deg C): -64.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 197 (Mean VP of Antoine & Grain methods) BP (exp database): 60 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.095e+004 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.683E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -1.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7137 Biowin2 (Non-Linear Model) : 0.8807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0421 (weeks ) Biowin4 (Primary Survey Model) : 3.7452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5505 Biowin6 (MITI Non-Linear Model): 0.7156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7825 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): 2.59E+004 Pa (194 mm Hg) Log Koa (Koawin est ): 2.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-010 Octanol/air (Koa) model: 9.31E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.19E-009 Mackay model : 9.28E-009 Octanol/air (Koa) model: 7.45E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1013 E-12 cm3/molecule-sec Half-Life = 9.712 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 116.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.73E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.77 Log Koc: 1.907 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 = 0.284 (BCF = 1.921) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 0.00123 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262 hours Half-Life from Model Lake : 84.46 hours (3.519 days) Removal In Wastewater Treatment: Total removal: 34.86 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.31 percent Total to Air: 33.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.3 233 1000 Water 44.4 360 1000 Soil 18.1 720 1000 Sediment 0.096 3.24e+003 0 Persistence Time: 158 hr
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