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1-(4-Methylphenyl)-1-oxo-2-propanyl 3-(4-methoxyphenyl)propanoate
Cc1ccc(cc1)C(=O)C(C)OC(=O)CCc2ccc(cc2)OC
InChI=1S/C20H22O4/c1-14-4-9-17(10-5-14)20(22)15(2)24-19(21)13-8-16-6-11-18(23-3)12-7-16/h4-7,9-12,15H,8,13H2,1-3H3
LRMODNKHTZQTGJ-UHFFFAOYSA-N
CSID:3439260, http://www.chemspider.com/Chemical-Structure.3439260.html (accessed 12:49, Apr 25, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.37 (Adapted Stein & Brown method) Melting Pt (deg C): 152.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-007 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 1.336 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.079E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0144 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3878 (weeks-months) Biowin4 (Primary Survey Model) : 3.5236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4489 Biowin6 (MITI Non-Linear Model): 0.3138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7619 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): 0.000417 Pa (3.13E-006 mm Hg) Log Koa (Koawin est ): 11.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00719 Octanol/air (Koa) model: 0.112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.365 Octanol/air (Koa) model: 0.9 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1679 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.549 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3415 Log Koc: 3.533 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.252E+001 L/mol-sec Kb Half-Life at pH 8: 8.549 hours Kb Half-Life at pH 7: 3.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.893 (BCF = 78.23) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.869E+005 hours (2.862E+004 days) Half-Life from Model Lake : 7.493E+006 hours (3.122E+005 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 7.1 1000 Water 10.4 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.1 8.1e+003 0 Persistence Time: 1.91e+003 hr
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