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Methyl 2-(4-ethoxy-4-oxobutoxy)-5-(2-methyl-1,3-dioxolan-2-yl)benzoate
O=C(OC)c1c(OCCCC(=O)OCC)ccc(c1)C2(OCCO2)C
InChI=1S/C18H24O7/c1-4-22-16(19)6-5-9-23-15-8-7-13(12-14(15)17(20)21-3)18(2)24-10-11-25-18/h7-8,12H,4-6,9-11H2,1-3H3
YEWJSPOBCSSWGO-UHFFFAOYSA-N
CSID:9557501, http://www.chemspider.com/Chemical-Structure.9557501.html (accessed 04:01, Jul 6, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.82 (Adapted Stein & Brown method) Melting Pt (deg C): 128.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-007 (Modified Grain method) Subcooled liquid VP: 7.94E-006 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): 7.262 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.738E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -9.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1814 Biowin2 (Non-Linear Model) : 0.4576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4133 (weeks-months) Biowin4 (Primary Survey Model) : 3.7014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8800 Biowin6 (MITI Non-Linear Model): 0.7961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1520 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): 0.00106 Pa (7.94E-006 mm Hg) Log Koa (Koawin est ): 13.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00283 Octanol/air (Koa) model: 3.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0929 Mackay model : 0.185 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9983 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.33 Log Koc: 1.213 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.853E-002 L/mol-sec Kb Half-Life at pH 8: 90.612 days Kb Half-Life at pH 7: 2.481 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.930 (BCF = 85.06) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 5.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.168E+008 hours (9.032E+006 days) Half-Life from Model Lake : 2.365E+009 hours (9.854E+007 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 4.21e-005 8.28 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.704 8.1e+003 0 Persistence Time: 1.83e+003 hr
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