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6-(2-Formyl-6-hydroxy-4-methylphenoxy)-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoic acid
CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C(CC(C)C)O)OC)C(=O)O)C=O
InChI=1S/C21H24O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-11,15,23-24H,7H2,1-4H3,(H,25,26)
BMVVUSNXBMJARY-UHFFFAOYSA-N
CSID:9009431, http://www.chemspider.com/Chemical-Structure.9009431.html (accessed 00:42, May 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.97 (Adapted Stein & Brown method) Melting Pt (deg C): 240.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-014 (Modified Grain method) Subcooled liquid VP: 2.64E-012 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): 196.7 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Phenols-acid Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.196E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -18.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6171 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4763 (weeks-months) Biowin4 (Primary Survey Model) : 3.7466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0253 Biowin6 (MITI Non-Linear Model): 0.8887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6948 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): 3.52E-010 Pa (2.64E-012 mm Hg) Log Koa (Koawin est ): 21.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E+003 Octanol/air (Koa) model: 6.87E+008 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 = 99.4388 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.291 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 : 75.67 Log Koc: 1.879 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: 2.76 (estimated) Volatilization from Water: Henry LC: 5.03E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+017 hours (9.558E+015 days) Half-Life from Model Lake : 2.503E+018 hours (1.043E+017 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 2.14e-008 2.58 1000 Water 14 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.19 8.1e+003 0 Persistence Time: 1.73e+003 hr
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