Try beta.chemspider
Hexyl (6,7,9,10,18,19-hexahydro-17H-dibenzo[b,k][1,4,7,10,13]pentaoxacyclohexadecin-18-yloxy)acetate
O=C(OCCCCCC)COC1COc3c(OCCOCCOc2ccccc2OC1)cccc3
InChI=1S/C27H36O8/c1-2-3-4-9-14-32-27(28)21-33-22-19-34-25-12-7-5-10-23(25)30-17-15-29-16-18-31-24-11-6-8-13-26(24)35-20-22/h5-8,10-13,22H,2-4,9,14-21H2,1H3
FNDGJCPPWXQOHN-UHFFFAOYSA-N
CSID:9504226, http://www.chemspider.com/Chemical-Structure.9504226.html (accessed 12:08, Apr 25, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.16 (Adapted Stein & Brown method) Melting Pt (deg C): 244.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-012 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 0.002249 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089399 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: 1.65E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.917E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -11.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6305 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3082 (weeks-months) Biowin4 (Primary Survey Model) : 3.9299 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8797 Biowin6 (MITI Non-Linear Model): 0.6880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4799 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): 6.61E-008 Pa (4.96E-010 mm Hg) Log Koa (Koawin est ): 16.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.4 Octanol/air (Koa) model: 2.15E+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 = 106.3123 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.207 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 : 4.744E+004 Log Koc: 4.676 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.827E+000 L/mol-sec Kb Half-Life at pH 8: 4.391 days Kb Half-Life at pH 7: 43.912 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.327 (BCF = 2122) log Kow used: 5.23 (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: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.000767 2.41 1000 Water 6.97 900 1000 Soil 67.1 1.8e+003 1000 Sediment 26 8.1e+003 0 Persistence Time: 2.43e+003 hr
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