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- Double-bond stereo
2-Oxiranylmethyl (5E,8E,11E,14E)-5,8,11,14-icosatetraenoate
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC1CO1
InChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)26-21-22-20-25-22/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3/b7-6+,10-9+,13-12+,16-15+
ACYNJBAUKQMZDF-CGRWFSSPSA-N
CSID:21378327, http://www.chemspider.com/Chemical-Structure.21378327.html (accessed 18:02, May 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.41 (Adapted Stein & Brown method) Melting Pt (deg C): 138.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-007 (Modified Grain method) Subcooled liquid VP: 1.88E-006 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): 0.0009726 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-005 atm-m3/mole Group Method: 1.09E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.536E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -2.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5112 Biowin2 (Non-Linear Model) : 0.5946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8323 (weeks ) Biowin4 (Primary Survey Model) : 3.8159 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6104 Biowin6 (MITI Non-Linear Model): 0.3859 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0295 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): 0.000251 Pa (1.88E-006 mm Hg) Log Koa (Koawin est ): 10.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.0125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.302 Mackay model : 0.489 Octanol/air (Koa) model: 0.5 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.9474 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 269.3474 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.592 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): 0.395 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.41E+004 Log Koc: 4.870 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec Kb Half-Life at pH 8: 129.295 days Kb Half-Life at pH 7: 3.540 years Total Ka (acid-catalyzed) at 25 deg C : 2.214E-004 L/mol-sec Ka Half-Life at pH 7: 992.160 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.087 (BCF = 122.2) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 3.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.74 hours (1.323 days) Half-Life from Model Lake : 505.5 hours (21.06 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 0.0137 0.354 1000 Water 3.8 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.23e+003 hr
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