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CAS Number: 25066-20-0
SMILES : O=C(NCCCN(=O)(C)C)CCCCCCCCCCCCCCCCC
CHEM : Octadecanamide, N- 3-(dimethylamino)propyl -, N-oxide
MOL FOR: C23 H48 N2 O2
MOL WT : 384.65
------------------------------ 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) = 6.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 627.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.62E-012 (Modified Grain method)
Subcooled liquid VP: 1.42E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.9E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.009115
log Kow used: 6.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00036324 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 : 1.60E-016 atm-m3/mole (1.62E-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: 1.510E-012 atm-m3/mole (1.530E-007 Pa-m3/mole)
VP: 2.72E-014 mm Hg (source: MPBPVP)
WS: 0.00911 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.58 (KowWin est)
Log Kaw used: -14.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.764
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8830
Biowin2 (Non-Linear Model) : 0.8891
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5933 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7673 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6253
Biowin6 (MITI Non-Linear Model): 0.6859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2321
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): 1.89E-009 Pa (1.42E-011 mm Hg)
Log Koa (Koawin est ): 20.764
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E+003
Octanol/air (Koa) model: 1.43E+008
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 = 49.8646 E-12 cm3/molecule-sec
Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.574 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.981E+005 L/kg (MCI method)
Log Koc: 5.474 (MCI method)
Koc : 2.977E+004 L/kg (Kow method)
Log Koc: 4.474 (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 = 2.636 (BCF = 432 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1333 days (HL = 1.359 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.498 (BCF = 314.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.625 (BAF = 421.4)
log Kow used: 6.58 (estimated)
Volatilization from Water:
Henry LC: 1.6E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.177E+012 hours (2.99E+011 days)
Half-Life from Model Lake : 7.829E+013 hours (3.262E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.54 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.76 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 8.28e-005 5.15 1000
Water 4.01 900 1000
Soil 52.4 1.8e+003 1000
Sediment 43.6 8.1e+003 0
Persistence Time: 3.14e+003 hr