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1-[(2-Methyl-2-propen-1-yl)oxy]-1-oxo-2-propanyl 2-acetoxy-2-methylpropanoate
CC(C(=O)OCC(=C)C)OC(=O)C(C)(C)OC(=O)C
InChI=1S/C13H20O6/c1-8(2)7-17-11(15)9(3)18-12(16)13(5,6)19-10(4)14/h9H,1,7H2,2-6H3
HVHDZJZZZRUOOD-UHFFFAOYSA-N
CSID:192890, http://www.chemspider.com/Chemical-Structure.192890.html (accessed 14:15, Jun 14, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.98 (Adapted Stein & Brown method) Melting Pt (deg C): -8.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00479 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 265.7 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2083.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.459E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -5.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9565 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8059 (weeks ) Biowin4 (Primary Survey Model) : 3.9883 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0140 Biowin6 (MITI Non-Linear Model): 0.9472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3326 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): 0.639 Pa (0.00479 mm Hg) Log Koa (Koawin est ): 7.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E-006 Octanol/air (Koa) model: 3.45E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00017 Mackay model : 0.000376 Octanol/air (Koa) model: 0.000276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5366 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.353 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 359.9 Log Koc: 2.556 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.937E-001 L/mol-sec Kb Half-Life at pH 8: 20.378 days Kb Half-Life at pH 7: 203.783 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.945 (BCF = 8.806) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 2.4E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4027 hours (167.8 days) Half-Life from Model Lake : 4.407E+004 hours (1836 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.39 3.9 1000 Water 29.6 360 1000 Soil 69.8 720 1000 Sediment 0.123 3.24e+003 0 Persistence Time: 441 hr
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