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Diethyl tetrahydro-4H-pyran-4,4-dicarboxylate
CCOC(=O)C1(CCOCC1)C(=O)OCC
InChI=1S/C11H18O5/c1-3-15-9(12)11(10(13)16-4-2)5-7-14-8-6-11/h3-8H2,1-2H3
ILUMJWCFQOFDMA-UHFFFAOYSA-N
CSID:209325, http://www.chemspider.com/Chemical-Structure.209325.html (accessed 04:37, Apr 26, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.86 (Adapted Stein & Brown method) Melting Pt (deg C): -2.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0122 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2010 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.839E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -7.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4550 Biowin2 (Non-Linear Model) : 0.9397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7499 (weeks-months) Biowin4 (Primary Survey Model) : 3.8103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9622 Biowin6 (MITI Non-Linear Model): 0.9482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0011 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.65 Pa (0.0124 mm Hg) Log Koa (Koawin est ): 8.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-006 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.55E-005 Mackay model : 0.000145 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3807 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.057 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.169E-002 L/mol-sec Kb Half-Life at pH 8: 1.880 years Kb Half-Life at pH 7: 18.796 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.363 (BCF = 2.305) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.932E+005 hours (3.305E+004 days) Half-Life from Model Lake : 8.654E+006 hours (3.606E+005 days) Removal In Wastewater Treatment: Total removal: 1.94 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 0.0131 10.1 1000 Water 35.3 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.13e+003 hr
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