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3-(1-Acetoxy-3-methylbutyl)-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid
CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C(CC(C)C)OC(=O)C)OC)C(=O)O)C=O
InChI=1S/C23H26O8/c1-12(2)8-19(30-14(4)25)16-6-7-18(20(23(27)28)22(16)29-5)31-21-15(11-24)9-13(3)10-17(21)26/h6-7,9-12,19,26H,8H2,1-5H3,(H,27,28)
IGGGJHYOBPGVLF-UHFFFAOYSA-N
CSID:9011683, http://www.chemspider.com/Chemical-Structure.9011683.html (accessed 22:49, Jul 6, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.65 (Adapted Stein & Brown method) Melting Pt (deg C): 245.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-013 (Modified Grain method) Subcooled liquid VP: 4.16E-011 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): 4.611 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.088E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -16.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6126 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3636 (weeks-months) Biowin4 (Primary Survey Model) : 3.7854 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0833 Biowin6 (MITI Non-Linear Model): 0.9109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6543 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): 5.55E-009 Pa (4.16E-011 mm Hg) Log Koa (Koawin est ): 20.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 541 Octanol/air (Koa) model: 1.05E+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 = 94.8072 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 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 : 676.8 Log Koc: 2.830 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec Kb Half-Life at pH 8: 130.161 days Kb Half-Life at pH 7: 3.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 3.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.703E+015 hours (1.543E+014 days) Half-Life from Model Lake : 4.04E+016 hours (1.683E+015 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 8.46e-008 2.71 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 1.86e+003 hr
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