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- Double-bond stereo
[(4E)-4-Decylidene-2-(hydroxymethyl)-5-oxotetrahydro-2-furanyl]methyl cyclohexanecarboxylate
CCCCCCCCC/C=C/1\CC(OC1=O)(CO)COC(=O)C2CCCCC2
InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h15,19,24H,2-14,16-18H2,1H3/b20-15+
TWJLJPPXHKRRIE-HMMYKYKNSA-N
CSID:4580981, http://www.chemspider.com/Chemical-Structure.4580981.html (accessed 14:29, Jun 29, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.46 (Adapted Stein & Brown method) Melting Pt (deg C): 204.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-013 (Modified Grain method) Subcooled liquid VP: 7.76E-011 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): 0.1562 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-010 atm-m3/mole Group Method: 6.58E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.244E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -7.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9913 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8539 (weeks ) Biowin4 (Primary Survey Model) : 3.9815 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0861 Biowin6 (MITI Non-Linear Model): 0.9554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0868 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): 1.03E-008 Pa (7.76E-011 mm Hg) Log Koa (Koawin est ): 13.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 290 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.0675 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.289 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 5215 Log Koc: 3.717 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 = 2.660 (BCF = 457.5) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 6.58E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.767E+008 hours (7.364E+006 days) Half-Life from Model Lake : 1.928E+009 hours (8.034E+007 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.0986 2.05 1000 Water 10.2 360 1000 Soil 46.1 720 1000 Sediment 43.5 3.24e+003 0 Persistence Time: 842 hr
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