8-Quinolinyl 3,5-bis(2-methyl-2-propanyl)benzoate
CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)Oc2cccc3c2nccc3
InChI=1S/C24H27NO2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)22(26)27-20-11-7-9-16-10-8-12-25-21(16)20/h7-15H,1-6H3
ZCQQWGAUIZMYLV-UHFFFAOYSA-N
CSID:1555587, http://www.chemspider.com/Chemical-Structure.1555587.html (accessed 13:35, Mar 25, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.39 (Adapted Stein & Brown method) Melting Pt (deg C): 187.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-009 (Modified Grain method) Subcooled liquid VP: 3.82E-007 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): 0.005407 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.782E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -6.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3818 Biowin2 (Non-Linear Model) : 0.1837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1163 (months ) Biowin4 (Primary Survey Model) : 3.2483 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1921 Biowin6 (MITI Non-Linear Model): 0.0302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9968 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): 5.09E-005 Pa (3.82E-007 mm Hg) Log Koa (Koawin est ): 13.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0589 Octanol/air (Koa) model: 5.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9563 E-12 cm3/molecule-sec Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.761E+005 Log Koc: 5.989 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.709E-001 L/mol-sec Kb Half-Life at pH 8: 46.944 days Kb Half-Life at pH 7: 1.285 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.792 (BCF = 6.187e+004) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 1.09E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.021E+005 hours (4255 days) Half-Life from Model Lake : 1.114E+006 hours (4.643E+004 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0446 15.1 1000 Water 1.39 1.44e+003 1000 Soil 38.7 2.88e+003 1000 Sediment 59.8 1.3e+004 0 Persistence Time: 5.48e+003 hr
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