Methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methyl-2-buten-1-yl)-3,6-dioxo-1,4-cyclohexadien-1-yl]oxy}benzoate
CC(=CCC1=C(C(=O)C(=C(C1=O)OC)OC2=CC(=CC(=C2C(=O)OC)O)O)CC=C(C)C)C
InChI=1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3
AATISISCRVORPT-UHFFFAOYSA-N
CSID:8157073, http://www.chemspider.com/Chemical-Structure.8157073.html (accessed 12:39, Apr 20, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.78 (Adapted Stein & Brown method) Melting Pt (deg C): 259.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 0.02765 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ethers Salicylates Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.367E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -14.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7342 Biowin2 (Non-Linear Model) : 0.5832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3316 (weeks-months) Biowin4 (Primary Survey Model) : 3.5204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3885 Biowin6 (MITI Non-Linear Model): 0.0442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4570 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): 7.63E-011 Pa (5.72E-013 mm Hg) Log Koa (Koawin est ): 20.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+004 Octanol/air (Koa) model: 1.44E+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 = 404.4892 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.039 Min Ozone Reaction: OVERALL Ozone Rate Constant = 103.893753 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 15.884 Min 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 : 873.3 Log Koc: 2.941 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 = 4.052 (BCF = 1.127e+004) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 6.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.024E+013 hours (8.434E+011 days) Half-Life from Model Lake : 2.208E+014 hours (9.201E+012 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.99 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 0.000551 0.187 1000 Water 2.9 900 1000 Soil 44.2 1.8e+003 1000 Sediment 52.9 8.1e+003 0 Persistence Time: 3.36e+003 hr
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