4-(Octyloxy)phenyl 4-nonylbenzoate
CCCCCCCCCc1ccc(cc1)C(=O)Oc2ccc(cc2)OCCCCCCCC
InChI=1S/C30H44O3/c1-3-5-7-9-11-12-14-16-26-17-19-27(20-18-26)30(31)33-29-23-21-28(22-24-29)32-25-15-13-10-8-6-4-2/h17-24H,3-16,25H2,1-2H3
LIFGFXHSHJHSJN-UHFFFAOYSA-N
CSID:2801266, http://www.chemspider.com/Chemical-Structure.2801266.html (accessed 20:20, Mar 28, 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) = 11.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.74 (Adapted Stein & Brown method) Melting Pt (deg C): 210.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 9.74E-009 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): 5.351e-007 log Kow used: 11.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5268e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.169E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.04 (KowWin est) Log Kaw used: -2.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1097 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8027 (weeks ) Biowin4 (Primary Survey Model) : 3.9703 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6071 Biowin6 (MITI Non-Linear Model): 0.5286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1300 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.3E-006 Pa (9.74E-009 mm Hg) Log Koa (Koawin est ): 13.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.1519 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.985E+007 Log Koc: 7.298 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.425E-002 L/mol-sec Kb Half-Life at pH 8: 108.039 days Kb Half-Life at pH 7: 2.958 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.04 (estimated) Volatilization from Water: Henry LC: 5.87E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.39 hours Half-Life from Model Lake : 433.6 hours (18.07 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.148 5.22 1000 Water 3.61 360 1000 Soil 30.6 720 1000 Sediment 65.7 3.24e+003 0 Persistence Time: 1.31e+003 hr
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