4-[4-(Octyloxy)phenyl]-4-oxobutanoic acid
CCCCCCCCOc1ccc(cc1)C(=O)CCC(=O)O
InChI=1S/C18H26O4/c1-2-3-4-5-6-7-14-22-16-10-8-15(9-11-16)17(19)12-13-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
SLXMWMVPAKQKJT-UHFFFAOYSA-N
CSID:2055606, http://www.chemspider.com/Chemical-Structure.2055606.html (accessed 20:06, Apr 17, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.29 (Adapted Stein & Brown method) Melting Pt (deg C): 168.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-008 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 1.698 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-011 atm-m3/mole Group Method: 1.31E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.111E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -8.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9215 Biowin2 (Non-Linear Model) : 0.9498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1044 (weeks ) Biowin4 (Primary Survey Model) : 4.1152 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7727 Biowin6 (MITI Non-Linear Model): 0.7919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2639 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 13.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 12.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7134 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 430.2 Log Koc: 2.634 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.31E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.823E+006 hours (3.26E+005 days) Half-Life from Model Lake : 8.535E+007 hours (3.556E+006 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00344 6.15 1000 Water 13.1 360 1000 Soil 73.8 720 1000 Sediment 13.1 3.24e+003 0 Persistence Time: 887 hr
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