Methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate
O=C1OC(OC(=O)C1CCC(=O)OC)(C)C
InChI=1S/C10H14O6/c1-10(2)15-8(12)6(9(13)16-10)4-5-7(11)14-3/h6H,4-5H2,1-3H3
SUGHRFBQTKIICF-UHFFFAOYSA-N
CSID:9508636, http://www.chemspider.com/Chemical-Structure.9508636.html (accessed 10:24, Mar 29, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.05 (Adapted Stein & Brown method) Melting Pt (deg C): 102.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-006 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 1.026 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5255.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.470E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9766 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8989 (weeks ) Biowin4 (Primary Survey Model) : 4.0490 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2386 Biowin6 (MITI Non-Linear Model): 0.9879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8701 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): 0.00376 Pa (2.82E-005 mm Hg) Log Koa (Koawin est ): 12.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000798 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.028 Mackay model : 0.06 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5507 E-12 cm3/molecule-sec Half-Life = 4.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.42 Log Koc: 1.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.331 (BCF = 2144) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.625E+005 hours (3.594E+004 days) Half-Life from Model Lake : 9.409E+006 hours (3.92E+005 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.0148 101 1000 Water 11.2 360 1000 Soil 67.5 720 1000 Sediment 21.2 3.24e+003 0 Persistence Time: 971 hr
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