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CAS Number: 61792-31-2
SMILES : O=C(NCCCN(=O)(C)C)CCCCCCCCCCC
CHEM : Dodecanamide, N-[3-(dimethylamino)propyl]-, N-oxide
MOL FOR: C17 H36 N2 O2
MOL WT : 300.49
------------------------------ 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) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 557.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.44E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.92E-010 (Modified Grain method)
Subcooled liquid VP: 9.25E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.23E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.586
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.47322 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-017 atm-m3/mole (2.97E-012 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: 1.831E-013 atm-m3/mole (1.856E-008 Pa-m3/mole)
VP: 4.44E-012 mm Hg (source: MPBPVP)
WS: 9.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -14.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9231
Biowin2 (Non-Linear Model) : 0.9636
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7793 (weeks )
Biowin4 (Primary Survey Model) : 3.8887 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5792
Biowin6 (MITI Non-Linear Model): 0.6533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3881
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): 1.23E-007 Pa (9.25E-010 mm Hg)
Log Koa (Koawin est ): 18.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 24.3
Octanol/air (Koa) model: 8.95E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.3863 E-12 cm3/molecule-sec
Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.101 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8137 L/kg (MCI method)
Log Koc: 3.910 (MCI method)
Koc : 704 L/kg (Kow method)
Log Koc: 2.848 (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 = 2.066 (BCF = 116.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7016 days (HL = 0.1988 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.852 (BCF = 71.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.852 (BAF = 71.15)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 2.93E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.464E+013 hours (1.443E+012 days)
Half-Life from Model Lake : 3.779E+014 hours (1.574E+013 days)
Removal In Wastewater Treatment:
Total removal: 16.63 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.42 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 7.56e-007 6.2 1000
Water 15.2 360 1000
Soil 81.1 720 1000
Sediment 3.72 3.24e+003 0
Persistence Time: 810 hr