- Double-bond stereo
(2E,5Z)-7-Ethoxy-4,7-dioxo-2,5-heptadien-1-yl benzoate
CCOC(=O)/C=C\C(=O)/C=C/COC(=O)c1ccccc1
InChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10-
FCTFULMZKQYRQV-RQDFUGDESA-N
CSID:4943150, http://www.chemspider.com/Chemical-Structure.4943150.html (accessed 11:24, Apr 19, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.93 (Adapted Stein & Brown method) Melting Pt (deg C): 31.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-005 (Modified Grain method) Subcooled liquid VP: 4.94E-005 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): 29.43 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.543E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -9.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0936 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8420 (weeks ) Biowin4 (Primary Survey Model) : 3.8724 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8247 Biowin6 (MITI Non-Linear Model): 0.8208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2072 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): 0.00659 Pa (4.94E-005 mm Hg) Log Koa (Koawin est ): 12.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000455 Octanol/air (Koa) model: 0.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0352 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4354 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 34.0264 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.217 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.656250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.746 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.4 Log Koc: 2.144 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.256E-001 L/mol-sec Kb Half-Life at pH 8: 18.850 days Kb Half-Life at pH 7: 188.501 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.724 (BCF = 52.94) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.921E+007 hours (2.051E+006 days) Half-Life from Model Lake : 5.369E+008 hours (2.237E+007 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.00036 7.02 1000 Water 16.6 360 1000 Soil 83 720 1000 Sediment 0.368 3.24e+003 0 Persistence Time: 778 hr
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