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- Double-bond stereo
Ethyl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-
RIDOSNBWMUADGT-AFSLFLIVSA-N
CSID:4953349, http://www.chemspider.com/Chemical-Structure.4953349.html (accessed 05:45, Jun 1, 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) = 7.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.89 (Adapted Stein & Brown method) Melting Pt (deg C): 74.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-005 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 0.002233 log Kow used: 7.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-002 atm-m3/mole Group Method: 1.90E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.063E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.86 (KowWin est) Log Kaw used: -0.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8852 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9649 (weeks ) Biowin4 (Primary Survey Model) : 3.9065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6451 Biowin6 (MITI Non-Linear Model): 0.5780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1768 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): 0.00448 Pa (3.36E-005 mm Hg) Log Koa (Koawin est ): 8.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00067 Octanol/air (Koa) model: 3.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0236 Mackay model : 0.0508 Octanol/air (Koa) model: 0.00267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.4960 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.8960 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.963 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.152E+005 Log Koc: 5.061 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.629 (BCF = 4259) log Kow used: 7.86 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.158 hours Half-Life from Model Lake : 224.4 hours (9.35 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0139 0.356 1000 Water 3.81 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.23e+003 hr
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