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- Double-bond stereo
2-Oxo-3-(phosphonooxy)propyl (9Z)-9-octadecenoate
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O
InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-
YZKFNNQAEBNCEN-KTKRTIGZSA-N
CSID:4444220, http://www.chemspider.com/Chemical-Structure.4444220.html (accessed 21:40, Jun 15, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 0.017 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8301 Biowin2 (Non-Linear Model) : 0.9096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6550 (weeks-months) Biowin4 (Primary Survey Model) : 3.6966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6844 Biowin6 (MITI Non-Linear Model): 0.5522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4875 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 18.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 2.98E+005 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 = 90.2614 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.8614 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.422 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.312 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 : 1.944E+006 Log Koc: 6.289 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.709E-001 L/mol-sec Kb Half-Life at pH 8: 17.037 days Kb Half-Life at pH 7: 170.366 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.844 (BCF = 699) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.628E+010 hours (3.178E+009 days) Half-Life from Model Lake : 8.321E+011 hours (3.467E+010 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.000223 1.21 1000 Water 3.62 900 1000 Soil 50.3 1.8e+003 1000 Sediment 46.1 8.1e+003 0 Persistence Time: 3.25e+003 hr
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