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2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)oxy]-N,N-diethylethanaminium
O=C(OCC[NH+](CC)CC)c1ccc2OCCOc2c1
InChI=1S/C15H21NO4/c1-3-16(4-2)7-8-20-15(17)12-5-6-13-14(11-12)19-10-9-18-13/h5-6,11H,3-4,7-10H2,1-2H3/p+1
ROMJBMNWJJIGNY-UHFFFAOYSA-O
CSID:5447966, http://www.chemspider.com/Chemical-Structure.5447966.html (accessed 07:47, May 20, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.83 (Adapted Stein & Brown method) Melting Pt (deg C): 118.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-006 (Modified Grain method) Subcooled liquid VP: 7.7E-005 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): 2.625e+004 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3954e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.285E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -7.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1112 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4499 (weeks-months) Biowin4 (Primary Survey Model) : 3.3662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3995 Biowin6 (MITI Non-Linear Model): 0.1381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0972 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): 0.0103 Pa (7.7E-005 mm Hg) Log Koa (Koawin est ): 8.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000292 Octanol/air (Koa) model: 0.000157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0228 Octanol/air (Koa) model: 0.0124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.6037 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.319 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.74 Log Koc: 1.376 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.590E-003 L/mol-sec Kb Half-Life at pH 8: 8.480 years Kb Half-Life at pH 7: 84.799 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 3.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.002E+006 hours (1.251E+005 days) Half-Life from Model Lake : 3.275E+007 hours (1.364E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00401 0.753 1000 Water 41.9 900 1000 Soil 58 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 998 hr
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