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- Double-bond stereo
Diethyl (2Z)-2-{[(1-ethoxy-1-oxo-2-propanyl)oxy]methylene}succinate
CCOC(=O)C/C(=C/OC(C)C(=O)OCC)/C(=O)OCC
InChI=1S/C14H22O7/c1-5-18-12(15)8-11(14(17)20-7-3)9-21-10(4)13(16)19-6-2/h9-10H,5-8H2,1-4H3/b11-9-
VVPIGYHYRZAICA-LUAWRHEFSA-N
CSID:2060624, http://www.chemspider.com/Chemical-Structure.2060624.html (accessed 09:28, May 13, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.39 (Adapted Stein & Brown method) Melting Pt (deg C): 19.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000363 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 753.9 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.915E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -7.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7788 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9430 (weeks ) Biowin4 (Primary Survey Model) : 4.0887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0002 Biowin6 (MITI Non-Linear Model): 0.9401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6407 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): 0.0484 Pa (0.000363 mm Hg) Log Koa (Koawin est ): 8.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E-005 Octanol/air (Koa) model: 8.97E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00223 Mackay model : 0.00493 Octanol/air (Koa) model: 0.00713 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.6499 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.638 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.3 Log Koc: 2.035 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.845E-001 L/mol-sec Kb Half-Life at pH 8: 10.225 days Kb Half-Life at pH 7: 102.253 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.380 (BCF = 2.401) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.06E+005 hours (2.525E+004 days) Half-Life from Model Lake : 6.611E+006 hours (2.754E+005 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0321 2.52 1000 Water 31.3 360 1000 Soil 68.6 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 600 hr
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