2-Methyl-2-butenal
CC=C(C)C=O
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3
ACWQBUSCFPJUPN-UHFFFAOYSA-N
CSID:9912, http://www.chemspider.com/Chemical-Structure.9912.html (accessed 05:57, Apr 16, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 109.79 (Adapted Stein & Brown method) Melting Pt (deg C): -76.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods) BP (exp database): 117 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.342e+004 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.5e+004 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81031 mg/L Wat Sol (Exper. database match) = 25000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-005 atm-m3/mole Group Method: 1.20E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.476E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -2.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9921 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0356 (weeks ) Biowin4 (Primary Survey Model) : 3.9230 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8803 Biowin6 (MITI Non-Linear Model): 0.9483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7260 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): 2.23E+003 Pa (16.7 mm Hg) Log Koa (Koawin est ): 3.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E-009 Octanol/air (Koa) model: 9.64E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.87E-008 Mackay model : 1.08E-007 Octanol/air (Koa) model: 7.71E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6960 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec Half-Life = 0.969 Days (at 7E11 mol/cm3) Half-Life = 23.249 Hrs Fraction sorbed to airborne particulates (phi): 7.82E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.254 Log Koc: 0.917 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 = 0.184 (BCF = 1.529) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.411 hours Half-Life from Model Lake : 135.9 hours (5.664 days) Removal In Wastewater Treatment: Total removal: 7.54 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 5.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.48 4.45 1000 Water 46.3 360 1000 Soil 52.1 720 1000 Sediment 0.0961 3.24e+003 0 Persistence Time: 232 hr
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