Methyl 3-chloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate
CC1=CC(=C(C(=C1Cl)O)C(=O)OC)OC2=C(C=C(C=C2OC)O)C(=O)OC
InChI=1S/C18H17ClO8/c1-8-5-11(13(18(23)26-4)15(21)14(8)19)27-16-10(17(22)25-3)6-9(20)7-12(16)24-2/h5-7,20-21H,1-4H3
XSBBWBWHNNKSSM-UHFFFAOYSA-N
CSID:8651298, http://www.chemspider.com/Chemical-Structure.8651298.html (accessed 04:43, Mar 19, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.30 (Adapted Stein & Brown method) Melting Pt (deg C): 207.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 0.5412 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-015 atm-m3/mole Group Method: 3.62E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.447E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -12.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2747 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3178 (weeks-months) Biowin4 (Primary Survey Model) : 3.7329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8116 Biowin6 (MITI Non-Linear Model): 0.5231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3982 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): 1.71E-007 Pa (1.28E-009 mm Hg) Log Koa (Koawin est ): 17.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.6 Octanol/air (Koa) model: 2.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7883 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3126 Log Koc: 3.495 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.555E-001 L/mol-sec Kb Half-Life at pH 8: 31.401 days Kb Half-Life at pH 7: 314.011 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.224 (BCF = 1677) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 3.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.622E+011 hours (1.509E+010 days) Half-Life from Model Lake : 3.951E+012 hours (1.646E+011 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 1.79e-005 2.99 1000 Water 7.63 900 1000 Soil 70.7 1.8e+003 1000 Sediment 21.7 8.1e+003 0 Persistence Time: 2.32e+003 hr
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