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- Double-bond stereo
3-(3,3-Dihydroxypropoxy)-1-hydroxypropyl (9Z)-9-octadecenoate
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCOCCC(O)O)O
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)30-24(28)19-21-29-20-18-22(25)26/h9-10,22,24-26,28H,2-8,11-21H2,1H3/b10-9-
PVTCPBFBMLIOTI-KTKRTIGZSA-N
CSID:4954576, http://www.chemspider.com/Chemical-Structure.4954576.html (accessed 12:19, May 2, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.75 (Adapted Stein & Brown method) Melting Pt (deg C): 215.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-014 (Modified Grain method) Subcooled liquid VP: 2.33E-012 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): 0.01544 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-011 atm-m3/mole Group Method: 1.77E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.037E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -8.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9540 Biowin2 (Non-Linear Model) : 0.9394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1573 (weeks ) Biowin4 (Primary Survey Model) : 4.1031 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0606 Biowin6 (MITI Non-Linear Model): 0.9549 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7407 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): 3.11E-010 Pa (2.33E-012 mm Hg) Log Koa (Koawin est ): 14.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+003 Octanol/air (Koa) model: 225 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 = 139.5714 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 147.1714 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 565.1 Log Koc: 2.752 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.546E-001 L/mol-sec Kb Half-Life at pH 8: 31.505 days Kb Half-Life at pH 7: 315.052 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.904 (BCF = 802.2) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 2.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.765E+007 hours (1.985E+006 days) Half-Life from Model Lake : 5.198E+008 hours (2.166E+007 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.0471 0.984 1000 Water 7.69 360 1000 Soil 37.8 720 1000 Sediment 54.5 3.24e+003 0 Persistence Time: 950 hr
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