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2-Oxo-2-(4'-pentyl-4-biphenylyl)ethyl butyrate
CCCCCc1ccc(cc1)c2ccc(cc2)C(=O)COC(=O)CCC
InChI=1S/C23H28O3/c1-3-5-6-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17-26-23(25)7-4-2/h9-16H,3-8,17H2,1-2H3
JEIDBVCFOBZJSS-UHFFFAOYSA-N
CSID:2359270, http://www.chemspider.com/Chemical-Structure.2359270.html (accessed 15:11, May 23, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.21 (Adapted Stein & Brown method) Melting Pt (deg C): 178.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-009 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 0.01778 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-008 atm-m3/mole Group Method: 5.60E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.724E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -5.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9239 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7615 (weeks ) Biowin4 (Primary Survey Model) : 3.7465 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4324 Biowin6 (MITI Non-Linear Model): 0.2854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5901 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): 3.45E-005 Pa (2.59E-007 mm Hg) Log Koa (Koawin est ): 11.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0869 Octanol/air (Koa) model: 0.231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.758 Mackay model : 0.874 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2988 E-12 cm3/molecule-sec Half-Life = 0.699 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.093E+004 Log Koc: 4.785 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.444 (BCF = 2777) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 7.67E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.433E+004 hours (597.2 days) Half-Life from Model Lake : 1.565E+005 hours (6522 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.324 16.8 1000 Water 4.8 360 1000 Soil 36.9 720 1000 Sediment 58 3.24e+003 0 Persistence Time: 1.25e+003 hr
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