N,N-Bis(2-oxiranylmethyl)aniline
c1ccc(cc1)N(CC2CO2)CC3CO3
InChI=1S/C12H15NO2/c1-2-4-10(5-3-1)13(6-11-8-14-11)7-12-9-15-12/h1-5,11-12H,6-9H2
JAYXSROKFZAHRQ-UHFFFAOYSA-N
CSID:15563, http://www.chemspider.com/Chemical-Structure.15563.html (accessed 22:21, Apr 19, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.24 (Adapted Stein & Brown method) Melting Pt (deg C): 72.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0975 (Modified Grain method) BP (exp database): 204 deg C Subcooled liquid VP: 0.271 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): 3520 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.481E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -7.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1221 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4954 (weeks-months) Biowin4 (Primary Survey Model) : 3.2490 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2239 Biowin6 (MITI Non-Linear Model): 0.0584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1214 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): 36.1 Pa (0.271 mm Hg) Log Koa (Koawin est ): 8.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-008 Octanol/air (Koa) model: 8.41E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3E-006 Mackay model : 6.64E-006 Octanol/air (Koa) model: 0.00669 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.9193 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.29 Log Koc: 1.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.925E-002 L/mol-sec Ka Half-Life at pH 7: 11.412 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.263 (BCF = 1.83) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 1.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.605E+005 hours (2.752E+004 days) Half-Life from Model Lake : 7.205E+006 hours (3.002E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0137 1.52 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.02e+003 hr
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