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- Double-bond stereo
Methyl (11Z,14Z)-11,14-icosadienoate
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
GWJCFAOQCNNFAM-NQLNTKRDSA-N
CSID:4936333, http://www.chemspider.com/Chemical-Structure.4936333.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) = 8.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.34 (Adapted Stein & Brown method) Melting Pt (deg C): 96.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-006 (Modified Grain method) Subcooled liquid VP: 2.63E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0002857 log Kow used: 8.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-002 atm-m3/mole Group Method: 4.06E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.873E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.78 (KowWin est) Log Kaw used: -0.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8766 Biowin2 (Non-Linear Model) : 0.9873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9250 (weeks ) Biowin4 (Primary Survey Model) : 3.8804 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8137 Biowin6 (MITI Non-Linear Model): 0.8613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6008 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): 0.00351 Pa (2.63E-005 mm Hg) Log Koa (Koawin est ): 8.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000856 Octanol/air (Koa) model: 0.000163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.03 Mackay model : 0.0641 Octanol/air (Koa) model: 0.0129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.6389 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 145.8389 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.124E+005 Log Koc: 5.327 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.867 (BCF = 7.369) log Kow used: 8.78 (estimated) Volatilization from Water: Henry LC: 0.00406 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.092 hours Half-Life from Model Lake : 173.4 hours (7.225 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0265 0.688 1000 Water 3.75 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
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