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- Double-bond stereo
Ethyl (2E)-2-dodecenoate
O=C(OCC)/C=C/CCCCCCCCC
InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+
GZXNVYMVJSTRNI-OUKQBFOZSA-N
CSID:9462567, http://www.chemspider.com/Chemical-Structure.9462567.html (accessed 01:25, Apr 28, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.97 (Adapted Stein & Brown method) Melting Pt (deg C): 22.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0041 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5682 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-003 atm-m3/mole Group Method: 1.17E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.149E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -1.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9224 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1375 (weeks ) Biowin4 (Primary Survey Model) : 4.0192 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8404 Biowin6 (MITI Non-Linear Model): 0.9167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6179 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): 0.547 Pa (0.0041 mm Hg) Log Koa (Koawin est ): 6.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E-006 Octanol/air (Koa) model: 1.17E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000198 Mackay model : 0.000439 Octanol/air (Koa) model: 9.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3449 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.0049 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.968 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.667 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): 0.000319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2926 Log Koc: 3.466 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 = 2.581 (BCF = 381.4) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 0.00117 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.288 hours Half-Life from Model Lake : 151.1 hours (6.297 days) Removal In Wastewater Treatment: Total removal: 89.58 percent Total biodegradation: 0.72 percent Total sludge adsorption: 86.47 percent Total to Air: 2.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.62 6.82 1000 Water 9.78 360 1000 Soil 54.9 720 1000 Sediment 34.7 3.24e+003 0 Persistence Time: 630 hr
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