- Double-bond stereo
Dimethyl 2-[(2E)-2-dodecen-1-yl]succinate
CCCCCCCCC/C=C/CC(CC(=O)OC)C(=O)OC
InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(20)22-3)15-17(19)21-2/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+
DBVBICACWKCOMI-OUKQBFOZSA-N
CSID:4515334, http://www.chemspider.com/Chemical-Structure.4515334.html (accessed 05:33, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.29 (Adapted Stein & Brown method) Melting Pt (deg C): 20.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00019 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.07656 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-005 atm-m3/mole Group Method: 1.65E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.020E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -3.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0556 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0874 (weeks ) Biowin4 (Primary Survey Model) : 4.1239 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9272 Biowin6 (MITI Non-Linear Model): 0.9375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5703 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): 0.0253 Pa (0.00019 mm Hg) Log Koa (Koawin est ): 9.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000118 Octanol/air (Koa) model: 0.000421 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00426 Mackay model : 0.00938 Octanol/air (Koa) model: 0.0326 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.1932 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.7932 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.650 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4664 Log Koc: 3.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.412E-002 L/mol-sec Kb Half-Life at pH 8: 125.107 days Kb Half-Life at pH 7: 3.425 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.427 (BCF = 267.5) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.65E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 629 hours (26.21 days) Half-Life from Model Lake : 7010 hours (292.1 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0666 1.34 1000 Water 7.55 360 1000 Soil 36.6 720 1000 Sediment 55.7 3.24e+003 0 Persistence Time: 948 hr
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