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6-Hydroxy-3-[5-hydroxy-2-(methoxycarbonyl)-3-pentylphenoxy]-4-methoxy-2-pentylbenzoic acid
CCCCCc1cc(cc(c1C(=O)OC)Oc2c(cc(c(c2CCCCC)C(=O)O)O)OC)O
InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(27)14-20(22(16)26(31)33-4)34-24-18(12-10-8-6-2)23(25(29)30)19(28)15-21(24)32-3/h13-15,27-28H,5-12H2,1-4H3,(H,29,30)
FVGIGMWEANQQSW-UHFFFAOYSA-N
CSID:156487, http://www.chemspider.com/Chemical-Structure.156487.html (accessed 23:54, Apr 26, 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) = 7.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.87 (Adapted Stein & Brown method) Melting Pt (deg C): 270.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-016 (Modified Grain method) Subcooled liquid VP: 1.14E-013 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): 0.0008436 log Kow used: 7.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8724e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-016 atm-m3/mole Group Method: 2.18E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.680E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.81 (KowWin est) Log Kaw used: -14.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6943 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8220 (weeks ) Biowin4 (Primary Survey Model) : 4.0345 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7514 Biowin6 (MITI Non-Linear Model): 0.5262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4633 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): 1.52E-011 Pa (1.14E-013 mm Hg) Log Koa (Koawin est ): 22.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+005 Octanol/air (Koa) model: 2.67E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.4292 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.586E+004 Log Koc: 4.934 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec Kb Half-Life at pH 8: 3.451 years Kb Half-Life at pH 7: 34.506 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.81 (estimated) Volatilization from Water: Henry LC: 1.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.796E+012 hours (3.665E+011 days) Half-Life from Model Lake : 9.596E+013 hours (3.998E+012 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0127 1.21 1000 Water 3.35 360 1000 Soil 37 720 1000 Sediment 59.6 3.24e+003 0 Persistence Time: 1.5e+003 hr
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