This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 61791-46-6
SMILES : CCCCCCCCC=CCCCCCCCCN(=O)(CCO)CCO
CHEM : Ethanol, 2,2'-iminobis-, N-tallow alkyl derivs., N-oxides
MOL FOR: C22 H45 N1 O3
MOL WT : 371.61
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 609.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 263.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.07E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 5.42E-015 (Modified Grain method)
Subcooled liquid VP: 1.69E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.25E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.045
log Kow used: 5.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0058606 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.50E-016 atm-m3/mole (7.60E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.422E-016 atm-m3/mole (4.481E-011 Pa-m3/mole)
VP: 4.07E-017 mm Hg (source: MPBPVP)
WS: 0.045 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.86 (KowWin est)
Log Kaw used: -13.513 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.373
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9965
Biowin2 (Non-Linear Model) : 0.8595
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9962 (weeks )
Biowin4 (Primary Survey Model) : 3.8396 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8713
Biowin6 (MITI Non-Linear Model): 0.9087
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6134
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.25E-012 Pa (1.69E-014 mm Hg)
Log Koa (Koawin est ): 19.373
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E+006
Octanol/air (Koa) model: 5.79E+006
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 = 115.9311 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 123.5311 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8648 L/kg (MCI method)
Log Koc: 3.937 (MCI method)
Koc : 1898 L/kg (Kow method)
Log Koc: 3.278 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.162 (BCF = 145 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1255 days (HL = 1.335 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.684 (BCF = 482.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.712 (BAF = 515.4)
log Kow used: 5.86 (estimated)
Volatilization from Water:
Henry LC: 7.5E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.505E+012 hours (6.27E+010 days)
Half-Life from Model Lake : 1.642E+013 hours (6.84E+011 days)
Removal In Wastewater Treatment:
Total removal: 91.45 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.69 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 0.0905 1.08 1000
Water 21.9 360 1000
Soil 72.5 720 1000
Sediment 5.49 3.24e+003 0
Persistence Time: 515 hr