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- Double-bond stereo
Methyl (2E)-2-octenoate
CCCCC/C=C/C(=O)OC
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+
CJBQSBZJDJHMLF-BQYQJAHWSA-N
CSID:4516683, http://www.chemspider.com/Chemical-Structure.4516683.html (accessed 13:02, May 4, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 197.05 (Adapted Stein & Brown method) Melting Pt (deg C): -21.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.418 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 158.9 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 315.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-004 atm-m3/mole Group Method: 2.18E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.408E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -1.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9558 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1204 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8020 Biowin6 (MITI Non-Linear Model): 0.9068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4880 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): 50.9 Pa (0.382 mm Hg) Log Koa (Koawin est ): 4.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-008 Octanol/air (Koa) model: 1.68E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.13E-006 Mackay model : 4.71E-006 Octanol/air (Koa) model: 1.34E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2486 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 27.9086 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.599 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): 3.42E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.1 Log Koc: 2.137 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 = 1.691 (BCF = 49.05) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.632 hours Half-Life from Model Lake : 155.3 hours (6.473 days) Removal In Wastewater Treatment: Total removal: 15.26 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.17 percent Total to Air: 8.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.76 8.4 1000 Water 23.9 208 1000 Soil 73.9 416 1000 Sediment 0.356 1.87e+003 0 Persistence Time: 256 hr
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