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- Double-bond stereo
Methyl (2E)-2-hexenoate
CCC/C=C/C(=O)OC
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+
GFUGBRNILVVWIE-AATRIKPKSA-N
CSID:4516564, http://www.chemspider.com/Chemical-Structure.4516564.html (accessed 20:23, Apr 26, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 155.15 (Adapted Stein & Brown method) Melting Pt (deg C): -45.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1439 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3068.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-004 atm-m3/mole Group Method: 1.09E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.692E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -1.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9691 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1608 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7866 Biowin6 (MITI Non-Linear Model): 0.9026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4360 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): 384 Pa (2.88 mm Hg) Log Koa (Koawin est ): 4.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81E-009 Octanol/air (Koa) model: 3.1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.82E-007 Mackay model : 6.25E-007 Octanol/air (Koa) model: 2.48E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4225 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.0825 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.117 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): 4.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.3 Log Koc: 1.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.934 (BCF = 8.597) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 0.000109 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.236 hours Half-Life from Model Lake : 173.9 hours (7.245 days) Removal In Wastewater Treatment: Total removal: 7.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.18 percent Total to Air: 5.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.2 9.26 1000 Water 30.3 208 1000 Soil 67.4 416 1000 Sediment 0.11 1.87e+003 0 Persistence Time: 232 hr
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