- Double-bond stereo
(2E)-2-Methyl-2-pentenal
CC/C=C(\C)/C=O
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+
IDEYZABHVQLHAF-GQCTYLIASA-N
CSID:4477983, http://www.chemspider.com/Chemical-Structure.4477983.html (accessed 12:30, Apr 18, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 132.99 (Adapted Stein & Brown method) Melting Pt (deg C): -64.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46 (Mean VP of Antoine & Grain methods) BP (exp database): 136.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4710 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-004 atm-m3/mole Group Method: 2.03E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.045E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -2.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9855 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0046 (weeks ) Biowin4 (Primary Survey Model) : 3.9028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8880 Biowin6 (MITI Non-Linear Model): 0.9494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7520 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): 916 Pa (6.87 mm Hg) Log Koa (Koawin est ): 3.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-009 Octanol/air (Koa) model: 2.24E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-007 Mackay model : 2.62E-007 Octanol/air (Koa) model: 1.79E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6613 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.693 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): 1.9E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.22 Log Koc: 1.182 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 = 0.563 (BCF = 3.652) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 0.000203 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.868 hours Half-Life from Model Lake : 125.3 hours (5.22 days) Removal In Wastewater Treatment: Total removal: 10.78 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 8.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.54 4.37 1000 Water 40.6 360 1000 Soil 57.8 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 231 hr
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