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1-Allyl-2-{2-[2-(3-ethoxyphenoxy)ethoxy]ethoxy}benzene
CCOc1cccc(c1)OCCOCCOc2ccccc2CC=C
InChI=1S/C21H26O4/c1-3-8-18-9-5-6-12-21(18)25-16-14-22-13-15-24-20-11-7-10-19(17-20)23-4-2/h3,5-7,9-12,17H,1,4,8,13-16H2,2H3
GAKBCFAIANENIC-UHFFFAOYSA-N
CSID:1707577, http://www.chemspider.com/Chemical-Structure.1707577.html (accessed 04:04, May 18, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.42 (Adapted Stein & Brown method) Melting Pt (deg C): 154.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method) Subcooled liquid VP: 2.36E-006 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): 0.139 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.663E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -6.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6876 Biowin2 (Non-Linear Model) : 0.8848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1845 (months ) Biowin4 (Primary Survey Model) : 3.5068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5567 Biowin6 (MITI Non-Linear Model): 0.3989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0575 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): 0.000315 Pa (2.36E-006 mm Hg) Log Koa (Koawin est ): 12.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00953 Octanol/air (Koa) model: 0.586 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.256 Mackay model : 0.433 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.4386 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.457 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.256E+004 Log Koc: 4.629 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 = 3.533 (BCF = 3410) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 3.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.344E+005 hours (1.393E+004 days) Half-Life from Model Lake : 3.648E+006 hours (1.52E+005 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00742 0.942 1000 Water 4.73 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 40.5 1.3e+004 0 Persistence Time: 3.49e+003 hr
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