8-Hydroxy-3-methoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
CCCCCc1c(c(cc2c1Oc3cc(cc(c3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O
InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)
JHEWMLHQNRHTQX-UHFFFAOYSA-N
CSID:65927, http://www.chemspider.com/Chemical-Structure.65927.html (accessed 01:21, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.84 (Adapted Stein & Brown method) Melting Pt (deg C): 283.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-016 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.007725 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033892 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 : 2.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.224E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -12.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5392 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8579 (weeks ) Biowin4 (Primary Survey Model) : 4.0672 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9139 Biowin6 (MITI Non-Linear Model): 0.7458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1921 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): 2.75E-011 Pa (2.06E-013 mm Hg) Log Koa (Koawin est ): 18.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 6.85E+005 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 = 65.9136 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.947 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 : 1.207E+004 Log Koc: 4.082 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 = 0.750 (BCF = 5.623) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 2.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.314E+011 hours (1.797E+010 days) Half-Life from Model Lake : 4.706E+012 hours (1.961E+011 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.122 3.9 1000 Water 10.7 360 1000 Soil 53.8 720 1000 Sediment 35.3 3.24e+003 0 Persistence Time: 875 hr
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