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4-[2-({6-[4-(Benzyloxy)phenoxy]hexyl}oxy)-2-oxoethyl]-N,N,N-trimethylanilinium
O=C(OCCCCCCOc2ccc(OCc1ccccc1)cc2)Cc3ccc(cc3)[N+](C)(C)C
InChI=1S/C30H38NO4/c1-31(2,3)27-15-13-25(14-16-27)23-30(32)34-22-10-5-4-9-21-33-28-17-19-29(20-18-28)35-24-26-11-7-6-8-12-26/h6-8,11-20H,4-5,9-10,21-24H2,1-3H3/q+1
XJXLQKDRIIDOQN-UHFFFAOYSA-N
CSID:8297045, http://www.chemspider.com/Chemical-Structure.8297045.html (accessed 18:33, Apr 23, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.07 (Adapted Stein & Brown method) Melting Pt (deg C): 308.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-017 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 0.5119 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7423e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.973E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -17.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1414 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1170 (months ) Biowin4 (Primary Survey Model) : 3.4796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3122 Biowin6 (MITI Non-Linear Model): 0.1257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3080 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): 1.63E-011 Pa (1.22E-013 mm Hg) Log Koa (Koawin est ): 20.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+005 Octanol/air (Koa) model: 1.85E+008 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 = 51.0249 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.515 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 : 7.304E+005 Log Koc: 5.864 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec Kb Half-Life at pH 8: 46.664 days Kb Half-Life at pH 7: 1.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.439E+015 hours (2.266E+014 days) Half-Life from Model Lake : 5.934E+016 hours (2.472E+015 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 1.93e-005 5.03 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
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