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- Double-bond stereo
Methyl (5E,9E,23E)-5,9,23-nonacosatrienoate
CCCCC/C=C/CCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC
InChI=1S/C30H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32-2/h7-8,21-22,25-26H,3-6,9-20,23-24,27-29H2,1-2H3/b8-7+,22-21+,26-25+
ZVTDPSQTWSTRRF-WRWTWUBDSA-N
CSID:4519074, http://www.chemspider.com/Chemical-Structure.4519074.html (accessed 03:40, Jul 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) = 12.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.35 (Adapted Stein & Brown method) Melting Pt (deg C): 176.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 5.72E-008 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): 1.265e-008 log Kow used: 12.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4676e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-001 atm-m3/mole Group Method: 2.39E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.156E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.99 (KowWin est) Log Kaw used: 1.011 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8175 Biowin2 (Non-Linear Model) : 0.9301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6504 (weeks-months) Biowin4 (Primary Survey Model) : 3.7012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8024 Biowin6 (MITI Non-Linear Model): 0.7864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6357 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.63E-006 Pa (5.72E-008 mm Hg) Log Koa (Koawin est ): 11.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 0.234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.3524 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 219.1524 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.586 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.246E+007 Log Koc: 7.720 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 = 0.500 (BCF = 3.162) log Kow used: 12.99 (estimated) Volatilization from Water: Henry LC: 0.0239 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.209 hours Half-Life from Model Lake : 201.3 hours (8.389 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0069 0.458 1000 Water 1.9 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.11e+003 hr
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