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Ethyl [(18-butyl-6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yl)oxy]acetate
O=C(OCC)COC1(COc3c(OCCOCCOc2ccccc2OC1)cccc3)CCCC
InChI=1S/C27H36O8/c1-3-5-14-27(35-19-26(28)30-4-2)20-33-24-12-8-6-10-22(24)31-17-15-29-16-18-32-23-11-7-9-13-25(23)34-21-27/h6-13H,3-5,14-21H2,1-2H3
NFRDBZKREBRJER-UHFFFAOYSA-N
CSID:9423841, http://www.chemspider.com/Chemical-Structure.9423841.html (accessed 13:48, Apr 24, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.03 (Adapted Stein & Brown method) Melting Pt (deg C): 241.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-012 (Modified Grain method) Subcooled liquid VP: 7.13E-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): 0.002422 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-014 atm-m3/mole Group Method: 1.07E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.573E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -11.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4465 Biowin2 (Non-Linear Model) : 0.9172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0961 (months ) Biowin4 (Primary Survey Model) : 3.7764 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8858 Biowin6 (MITI Non-Linear Model): 0.7128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9592 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): 9.51E-008 Pa (7.13E-010 mm Hg) Log Koa (Koawin est ): 16.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.6 Octanol/air (Koa) model: 1.96E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.2932 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.18E+004 Log Koc: 4.621 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.153E+000 L/mol-sec Kb Half-Life at pH 8: 3.726 days Kb Half-Life at pH 7: 37.263 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.298 (BCF = 1985) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 4.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.73E+010 hours (1.138E+009 days) Half-Life from Model Lake : 2.978E+011 hours (1.241E+010 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.000343 2.23 1000 Water 5.39 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.74e+003 hr
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