- Double-bond stereo
2-Phenyl-1,3-dioxan-5-yl (9E)-9-octadecenoate
CCCCCCCC/C=C/CCCCCCCC(=O)OC1COC(OC1)c2ccccc2
InChI=1S/C28H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)32-26-23-30-28(31-24-26)25-20-17-16-18-21-25/h9-10,16-18,20-21,26,28H,2-8,11-15,19,22-24H2,1H3/b10-9+
YXVRTBJRLLXMSV-MDZDMXLPSA-N
CSID:4516966, http://www.chemspider.com/Chemical-Structure.4516966.html (accessed 14:50, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.80 (Adapted Stein & Brown method) Melting Pt (deg C): 194.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-010 (Modified Grain method) Subcooled liquid VP: 2.33E-008 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): 3.824e-005 log Kow used: 8.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8869e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.921E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.93 (KowWin est) Log Kaw used: -4.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2518 Biowin2 (Non-Linear Model) : 0.0800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6597 (weeks-months) Biowin4 (Primary Survey Model) : 3.6896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5238 Biowin6 (MITI Non-Linear Model): 0.3136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1135 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): 3.11E-006 Pa (2.33E-008 mm Hg) Log Koa (Koawin est ): 13.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.966 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.9383 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 112.5383 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.223 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.141 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): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.523E+005 Log Koc: 5.183 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec Kb Half-Life at pH 8: 1.026 years Kb Half-Life at pH 7: 10.259 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.669 (BCF = 4.666) log Kow used: 8.93 (estimated) Volatilization from Water: Henry LC: 4.66E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2652 hours (110.5 days) Half-Life from Model Lake : 2.91E+004 hours (1213 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0163 1.13 1000 Water 1.89 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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