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2-Isopropyl-5-methylphenyl (2-isopropyl-5-methylphenoxy)acetate
Cc1ccc(c(c1)OCC(=O)Oc2cc(ccc2C(C)C)C)C(C)C
InChI=1S/C22H28O3/c1-14(2)18-9-7-16(5)11-20(18)24-13-22(23)25-21-12-17(6)8-10-19(21)15(3)4/h7-12,14-15H,13H2,1-6H3
BUTMKOUKJOHXQX-UHFFFAOYSA-N
CSID:730704, http://www.chemspider.com/Chemical-Structure.730704.html (accessed 21:35, Jun 5, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.91 (Adapted Stein & Brown method) Melting Pt (deg C): 151.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-007 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 0.01023 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -3.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1102 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2295 (months ) Biowin4 (Primary Survey Model) : 3.3885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4020 Biowin6 (MITI Non-Linear Model): 0.2374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5852 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): 0.000601 Pa (4.51E-006 mm Hg) Log Koa (Koawin est ): 10.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00499 Octanol/air (Koa) model: 0.00454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.153 Mackay model : 0.285 Octanol/air (Koa) model: 0.266 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4601 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.545E+004 Log Koc: 4.932 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.824E+001 L/mol-sec Kb Half-Life at pH 8: 5.035 hours Kb Half-Life at pH 7: 2.098 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.565 (BCF = 3.674e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 9.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 120 hours (4.998 days) Half-Life from Model Lake : 1463 hours (60.97 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.0317 3.19 1000 Water 1.65 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.53e+003 hr
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