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4-Butyrylphenyl 4-(octyloxy)benzoate
CCCCCCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)CCC
InChI=1S/C25H32O4/c1-3-5-6-7-8-9-19-28-22-15-13-21(14-16-22)25(27)29-23-17-11-20(12-18-23)24(26)10-4-2/h11-18H,3-10,19H2,1-2H3
DXNLJFZXBROIRW-UHFFFAOYSA-N
CSID:2807211, http://www.chemspider.com/Chemical-Structure.2807211.html (accessed 10:59, Apr 25, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.38 (Adapted Stein & Brown method) Melting Pt (deg C): 192.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-009 (Modified Grain method) Subcooled liquid VP: 7.63E-008 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): 0.002169 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.199E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -6.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9801 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6808 (weeks-months) Biowin4 (Primary Survey Model) : 3.8286 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7005 Biowin6 (MITI Non-Linear Model): 0.6332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2123 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): 1.02E-005 Pa (7.63E-008 mm Hg) Log Koa (Koawin est ): 13.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.295 Octanol/air (Koa) model: 5.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1045 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.695E+004 Log Koc: 4.939 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.879E-001 L/mol-sec Kb Half-Life at pH 8: 27.866 days Kb Half-Life at pH 7: 278.665 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.160 (BCF = 144.5) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 1.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.587E+004 hours (2745 days) Half-Life from Model Lake : 7.188E+005 hours (2.995E+004 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0615 5.82 1000 Water 1.96 900 1000 Soil 31.8 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 3.26e+003 hr
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