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- Double-bond stereo
2,3-Diacetoxypropyl (9E,12E)-9,12-octadecadienoate
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C
InChI=1S/C25H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h8-9,11-12,24H,4-7,10,13-21H2,1-3H3/b9-8+,12-11+
BVIPVQLDRBBSFA-MVKOLZDDSA-N
CSID:4515617, http://www.chemspider.com/Chemical-Structure.4515617.html (accessed 12:28, 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) = 7.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.34 (Adapted Stein & Brown method) Melting Pt (deg C): 83.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-007 (Modified Grain method) Subcooled liquid VP: 3.83E-007 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): 0.0003907 log Kow used: 7.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-007 atm-m3/mole Group Method: 8.88E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.551E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.79 (KowWin est) Log Kaw used: -5.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1697 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9489 (weeks ) Biowin4 (Primary Survey Model) : 4.1709 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1056 Biowin6 (MITI Non-Linear Model): 0.9640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6991 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): 5.11E-005 Pa (3.83E-007 mm Hg) Log Koa (Koawin est ): 13.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0587 Octanol/air (Koa) model: 2.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.0518 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.2518 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.849 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): 0.752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.027E+005 Log Koc: 5.956 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.161E-001 L/mol-sec Kb Half-Life at pH 8: 19.280 days Kb Half-Life at pH 7: 192.801 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.227 (BCF = 168.6) log Kow used: 7.79 (estimated) Volatilization from Water: Henry LC: 8.88E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.381E+006 hours (5.753E+004 days) Half-Life from Model Lake : 1.506E+007 hours (6.277E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 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 0.0124 0.678 1000 Water 3.48 360 1000 Soil 34.6 720 1000 Sediment 61.9 3.24e+003 0 Persistence Time: 1.41e+003 hr
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