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- Double-bond stereo
Ethyl (2E)-4-methyl-2-pentenoate
CCOC(=O)/C=C/C(C)C
InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5-7H,4H2,1-3H3/b6-5+
GNDHNYOKGXAMOS-AATRIKPKSA-N
CSID:4474467, http://www.chemspider.com/Chemical-Structure.4474467.html (accessed 00:04, Jul 29, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.76 (Adapted Stein & Brown method) Melting Pt (deg C): -44.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 555.2 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1656.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.077E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -1.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8540 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0251 (weeks ) Biowin4 (Primary Survey Model) : 3.8715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6452 Biowin6 (MITI Non-Linear Model): 0.7878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4823 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): 255 Pa (1.91 mm Hg) Log Koa (Koawin est ): 4.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-008 Octanol/air (Koa) model: 6.14E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-007 Mackay model : 9.42E-007 Octanol/air (Koa) model: 4.91E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6762 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.3362 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.421 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.874 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): 6.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.3 Log Koc: 1.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.256 (BCF = 18.03) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 0.000339 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.276 hours Half-Life from Model Lake : 135.7 hours (5.655 days) Removal In Wastewater Treatment: Total removal: 16.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.83 percent Total to Air: 13.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.89 8.86 1000 Water 24.8 360 1000 Soil 73.1 720 1000 Sediment 0.185 3.24e+003 0 Persistence Time: 322 hr
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