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Ethyl 4,7,10,13,16,19-docosahexaenoate
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC
InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3
ITNKVODZACVXDS-UHFFFAOYSA-N
CSID:108699, http://www.chemspider.com/Chemical-Structure.108699.html (accessed 07:33, Apr 23, 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) = 9.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.45 (Adapted Stein & Brown method) Melting Pt (deg C): 108.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-007 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 5.346e-005 log Kow used: 9.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00033585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-002 atm-m3/mole Group Method: 5.23E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.238E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.40 (KowWin est) Log Kaw used: 0.106 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8604 Biowin2 (Non-Linear Model) : 0.9795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8498 (weeks ) Biowin4 (Primary Survey Model) : 3.8313 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5150 Biowin6 (MITI Non-Linear Model): 0.2545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1173 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): 0.000224 Pa (1.68E-006 mm Hg) Log Koa (Koawin est ): 9.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0134 Octanol/air (Koa) model: 0.000483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.326 Mackay model : 0.517 Octanol/air (Koa) model: 0.0372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.3379 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 392.9379 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.172 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.599 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.752 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.333E+006 Log Koc: 6.125 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.860E-002 L/mol-sec Kb Half-Life at pH 8: 165.075 days Kb Half-Life at pH 7: 4.520 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.527 (BCF = 33.67) log Kow used: 9.40 (estimated) Volatilization from Water: Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 23.07 hours Half-Life from Model Lake : 410 hours (17.08 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.0092 0.239 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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