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CAS Number: 2571-88-2
SMILES : O=N(CCCCCCCCCCCCCCCCCC)(C)C
CHEM : 1-Octadecanamine, N,N-dimethyl-, N-oxide
MOL FOR: C20 H43 N1 O1
MOL WT : 313.57
------------------------------ 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) = 7.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.83E-008 (Modified Grain method)
Subcooled liquid VP: 3.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.56E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00318
log Kow used: 7.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4918e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-010 atm-m3/mole (3.67E-005 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: 4.710E-008 atm-m3/mole (4.772E-003 Pa-m3/mole)
VP: 3.63E-010 mm Hg (source: MPBPVP)
WS: 0.00318 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.62 (KowWin est)
Log Kaw used: -7.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.450
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7067
Biowin2 (Non-Linear Model) : 0.5986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8046 (weeks )
Biowin4 (Primary Survey Model) : 3.6644 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6113
Biowin6 (MITI Non-Linear Model): 0.7480
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2838
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): 4.56E-006 Pa (3.42E-008 mm Hg)
Log Koa (Koawin est ): 15.450
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.658
Octanol/air (Koa) model: 692
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.96
Mackay model : 0.981
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.7254 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.593 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.97 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.93E+005 L/kg (MCI method)
Log Koc: 5.467 (MCI method)
Koc : 1.187E+005 L/kg (Kow method)
Log Koc: 5.075 (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 = 3.224 (BCF = 1675 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1813 days (HL = 15.18 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.767 (BCF = 584.9)
Log BAF Arnot-Gobas method (upper trophic) = 4.949 (BAF = 8.886e+004)
log Kow used: 7.62 (estimated)
Volatilization from Water:
Henry LC: 3.62E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.864E+006 hours (1.193E+005 days)
Half-Life from Model Lake : 3.124E+007 hours (1.302E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.116 7.19 1000
Water 11.2 360 1000
Soil 61.1 720 1000
Sediment 27.6 3.24e+003 0
Persistence Time: 906 hr