Methyl (6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yloxy)(phenyl)acetate
O=C(OC)C(OC1COc3c(OCCOCCOc2ccccc2OC1)cccc3)c4ccccc4
InChI=1S/C28H30O8/c1-30-28(29)27(21-9-3-2-4-10-21)36-22-19-34-25-13-7-5-11-23(25)32-17-15-31-16-18-33-24-12-6-8-14-26(24)35-20-22/h2-14,22,27H,15-20H2,1H3
CMHTXGQCOTWEGA-UHFFFAOYSA-N
CSID:9595410, http://www.chemspider.com/Chemical-Structure.9595410.html (accessed 13:35, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.30 (Adapted Stein & Brown method) Melting Pt (deg C): 253.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-013 (Modified Grain method) Subcooled liquid VP: 1.58E-010 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): 0.01035 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.232E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -13.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6473 Biowin2 (Non-Linear Model) : 0.9820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0187 (months ) Biowin4 (Primary Survey Model) : 3.6571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5968 Biowin6 (MITI Non-Linear Model): 0.2506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5440 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): 2.11E-008 Pa (1.58E-010 mm Hg) Log Koa (Koawin est ): 17.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 1.66E+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 = 105.6649 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.572E+004 Log Koc: 4.933 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.694 (BCF = 494.8) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 9.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.403E+012 hours (5.846E+010 days) Half-Life from Model Lake : 1.531E+013 hours (6.377E+011 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 4e-005 2.43 1000 Water 7.86 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.29 1.3e+004 0 Persistence Time: 3.05e+003 hr
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