2-Methylphenyl 3,4,5-trimethoxybenzoate
Cc1ccccc1OC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C17H18O5/c1-11-7-5-6-8-13(11)22-17(18)12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3
FAICQWUSVMNCPZ-UHFFFAOYSA-N
CSID:637578, http://www.chemspider.com/Chemical-Structure.637578.html (accessed 10:07, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.99 (Adapted Stein & Brown method) Melting Pt (deg C): 141.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.26E-007 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 26.63 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -6.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2282 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4221 (weeks-months) Biowin4 (Primary Survey Model) : 3.8033 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8341 Biowin6 (MITI Non-Linear Model): 0.7856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3589 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): 0.00184 Pa (1.38E-005 mm Hg) Log Koa (Koawin est ): 10.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00163 Octanol/air (Koa) model: 0.00258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0556 Mackay model : 0.115 Octanol/air (Koa) model: 0.171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8326 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.383 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4619 Log Koc: 3.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.367E+000 L/mol-sec Kb Half-Life at pH 8: 5.869 days Kb Half-Life at pH 7: 58.692 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.689 (BCF = 48.92) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 2.93E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.474E+005 hours (1.448E+004 days) Half-Life from Model Lake : 3.79E+006 hours (1.579E+005 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.0199 2.76 1000 Water 13.6 900 1000 Soil 86 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.6e+003 hr
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