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- Double-bond stereo
2,3,4,5,6-Pentahydroxycyclohexyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
O=C(OC1C(O)C(O)C(O)C(O)C1O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-22(29)20(27)19(26)21(28)23(24)30/h3-4,6-7,9-10,19-24,26-30H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
ZBCPPGMIEUHEBI-PDBXOOCHSA-N
CSID:8450494, http://www.chemspider.com/Chemical-Structure.8450494.html (accessed 04:08, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.59 (Adapted Stein & Brown method) Melting Pt (deg C): 261.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-017 (Modified Grain method) Subcooled liquid VP: 6.07E-015 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): 0.3272 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2660.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-012 atm-m3/mole Group Method: 1.38E-027 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.782E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6141 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4639 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3574 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1572 Biowin6 (MITI Non-Linear Model): 0.7276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3299 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): 8.09E-013 Pa (6.07E-015 mm Hg) Log Koa (Koawin est ): 14.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+006 Octanol/air (Koa) model: 102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.4985 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 260.2985 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.586 Min (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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.571E+004 Log Koc: 4.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.104E-003 L/mol-sec Kb Half-Life at pH 8: 3.092 years Kb Half-Life at pH 7: 30.917 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.652 (BCF = 44.89) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.31E+008 hours (3.879E+007 days) Half-Life from Model Lake : 1.016E+010 hours (4.232E+008 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.0685 0.427 1000 Water 26 208 1000 Soil 69.5 416 1000 Sediment 4.49 1.87e+003 0 Persistence Time: 293 hr
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