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2-Butenoyloxonium
CC=CC(=O)[OH2+]
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p+1
LDHQCZJRKDOVOX-UHFFFAOYSA-O
CSID:2980728, http://www.chemspider.com/Chemical-Structure.2980728.html (accessed 22:14, Apr 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) = -0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 3.30 (Adapted Stein & Brown method) Melting Pt (deg C): -125.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.561e+005 log Kow used: -0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7061 Biowin2 (Non-Linear Model) : 0.8547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0067 (weeks ) Biowin4 (Primary Survey Model) : 3.7221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4658 Biowin6 (MITI Non-Linear Model): 0.5219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6095 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): 2.11E+005 Pa (1.58E+003 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-011 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-010 Mackay model : 1.14E-009 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8760 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.5360 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 8.27E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.878 Log Koc: 0.896 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.53 (estimated) Volatilization from Water: Henry LC: 0.000245 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.186 hours Half-Life from Model Lake : 113 hours (4.709 days) Removal In Wastewater Treatment: Total removal: 20.02 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.47 percent Total to Air: 18.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.41 10.2 1000 Water 62.5 360 1000 Soil 30 720 1000 Sediment 0.115 3.24e+003 0 Persistence Time: 127 hr
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