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- Double-bond stereo
{(4E)-2-(Hydroxymethyl)-4-[(9Z)-9-octadecen-1-ylidene]-5-oxotetrahydro-2-furanyl}methyl acetate
CCCCCCCC/C=C\CCCCCCC/C=C/1\CC(OC1=O)(CO)COC(=O)C
InChI=1S/C26H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-26(21-27,31-25(24)29)22-30-23(2)28/h10-11,19,27H,3-9,12-18,20-22H2,1-2H3/b11-10-,24-19+
HRDMQXHVDZIOGQ-MKMLKQAKSA-N
CSID:9971882, http://www.chemspider.com/Chemical-Structure.9971882.html (accessed 13:52, Jun 14, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.68 (Adapted Stein & Brown method) Melting Pt (deg C): 224.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-014 (Modified Grain method) Subcooled liquid VP: 7.34E-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): 0.004989 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-009 atm-m3/mole Group Method: 2.74E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.173E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -7.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9713 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7609 (weeks ) Biowin4 (Primary Survey Model) : 3.9208 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1591 Biowin6 (MITI Non-Linear Model): 0.9692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5767 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): 9.79E-010 Pa (7.34E-012 mm Hg) Log Koa (Koawin est ): 14.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E+003 Octanol/air (Koa) model: 61.4 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 = 112.4844 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 120.0844 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.069 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 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 : 2.994E+004 Log Koc: 4.476 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.163 (BCF = 1457) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 2.74E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.465E+007 hours (1.86E+006 days) Half-Life from Model Lake : 4.871E+008 hours (2.03E+007 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.0319 0.848 1000 Water 4.08 360 1000 Soil 29.4 720 1000 Sediment 66.5 3.24e+003 0 Persistence Time: 1.22e+003 hr
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