4-Isopropylphenyl 2-methoxybenzoate
CC(C)c1ccc(cc1)OC(=O)c2ccccc2OC
InChI=1S/C17H18O3/c1-12(2)13-8-10-14(11-9-13)20-17(18)15-6-4-5-7-16(15)19-3/h4-12H,1-3H3
SZUAYFDDKTZDHG-UHFFFAOYSA-N
CSID:632056, http://www.chemspider.com/Chemical-Structure.632056.html (accessed 15:25, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.89 (Adapted Stein & Brown method) Melting Pt (deg C): 116.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-006 (Modified Grain method) Subcooled liquid VP: 7.68E-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): 2.223 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.547E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -4.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9796 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6090 (weeks-months) Biowin4 (Primary Survey Model) : 3.6953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5041 Biowin6 (MITI Non-Linear Model): 0.4433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1024 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): 0.0102 Pa (7.68E-005 mm Hg) Log Koa (Koawin est ): 8.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000293 Octanol/air (Koa) model: 0.000154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.0229 Octanol/air (Koa) model: 0.0122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1049 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6068 Log Koc: 3.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec Kb Half-Life at pH 8: 30.275 days Kb Half-Life at pH 7: 302.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.828 (BCF = 673) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 652.1 hours (27.17 days) Half-Life from Model Lake : 7252 hours (302.2 days) Removal In Wastewater Treatment: Total removal: 60.18 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.60 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.329 9.83 1000 Water 14.6 900 1000 Soil 72 1.8e+003 1000 Sediment 13.1 8.1e+003 0 Persistence Time: 1.23e+003 hr
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