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- Double-bond stereo
Methyl (6E)-4,10-diethyl-3-hydroxy-6-methyl-8-oxo-6-tetradecenoate
O=C(CC(O)C(CC(\C)=C\C(=O)CC(CC)CCCC)CC)OC
InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3/b15-12+
SZCLBXFHUKXOSA-NTCAYCPXSA-N
CSID:9733966, http://www.chemspider.com/Chemical-Structure.9733966.html (accessed 03:59, Jul 4, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.38 (Adapted Stein & Brown method) Melting Pt (deg C): 126.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-007 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): 0.9765 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-010 atm-m3/mole Group Method: 1.62E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.066E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -8.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0336 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0227 (weeks ) Biowin4 (Primary Survey Model) : 3.9617 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5733 Biowin6 (MITI Non-Linear Model): 0.5601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3299 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): 2.11E-005 Pa (1.58E-007 mm Hg) Log Koa (Koawin est ): 13.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 4.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.837 Mackay model : 0.919 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1738 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 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): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 391.9 Log Koc: 2.593 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec Kb Half-Life at pH 8: 1.231 years Kb Half-Life at pH 7: 12.311 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.240 (BCF = 1737) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.62E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.669E+007 hours (2.779E+006 days) Half-Life from Model Lake : 7.275E+008 hours (3.031E+007 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.00159 1.41 1000 Water 12.1 360 1000 Soil 70.1 720 1000 Sediment 17.8 3.24e+003 0 Persistence Time: 928 hr
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