Bis(2-methyl-2-propanyl) (2-oxo-2-phenylethyl)malonate
CC(C)(C)OC(=O)C(CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChI=1S/C19H26O5/c1-18(2,3)23-16(21)14(17(22)24-19(4,5)6)12-15(20)13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3
TVXLFGYOHDQXJQ-UHFFFAOYSA-N
CSID:3637131, http://www.chemspider.com/Chemical-Structure.3637131.html (accessed 23:16, Dec 10, 2023)
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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.41 (Adapted Stein & Brown method) Melting Pt (deg C): 63.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-005 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 3.613 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.008E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7038 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3159 (weeks-months) Biowin4 (Primary Survey Model) : 3.4990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7000 Biowin6 (MITI Non-Linear Model): 0.6088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7568 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): 0.00756 Pa (5.67E-005 mm Hg) Log Koa (Koawin est ): 11.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000397 Octanol/air (Koa) model: 0.118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0141 Mackay model : 0.0308 Octanol/air (Koa) model: 0.904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3698 E-12 cm3/molecule-sec Half-Life = 2.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.372 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 352.9 Log Koc: 2.548 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.335E-002 L/mol-sec Kb Half-Life at pH 8: 240.521 days Kb Half-Life at pH 7: 6.585 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.461 (BCF = 28.88) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.65E+006 hours (1.104E+005 days) Half-Life from Model Lake : 2.891E+007 hours (1.205E+006 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00297 58.8 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.87e+003 hr
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