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1-[4-(2-Methyl-2-propanyl)phenoxy]-3-(4-morpholinyl)-2-propanyl 3,4-dimethoxybenzoate
CC(C)(C)c1ccc(cc1)OCC(CN2CCOCC2)OC(=O)c3ccc(c(c3)OC)OC
InChI=1S/C26H35NO6/c1-26(2,3)20-7-9-21(10-8-20)32-18-22(17-27-12-14-31-15-13-27)33-25(28)19-6-11-23(29-4)24(16-19)30-5/h6-11,16,22H,12-15,17-18H2,1-5H3
WCMSAJMFIOCXGX-UHFFFAOYSA-N
CSID:3916181, http://www.chemspider.com/Chemical-Structure.3916181.html (accessed 18:25, May 8, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.66 (Adapted Stein & Brown method) Melting Pt (deg C): 218.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-008 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): 2.61 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-015 atm-m3/mole Group Method: 7.39E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.422E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -12.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3631 Biowin2 (Non-Linear Model) : 0.4900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6783 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1967 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4512 Biowin6 (MITI Non-Linear Model): 0.1021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7841 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 16.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 1.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.1222 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.166E+004 Log Koc: 4.790 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.321E-002 L/mol-sec Kb Half-Life at pH 8: 150.759 days Kb Half-Life at pH 7: 4.128 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.651 (BCF = 447.8) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 7.39E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.695E+010 hours (7.061E+008 days) Half-Life from Model Lake : 1.849E+011 hours (7.703E+009 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 1.25e-005 1.23 1000 Water 3.73 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 3.93 3.89e+004 0 Persistence Time: 8.41e+003 hr
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