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CAS Number: 7128-91-8
SMILES : O=N(CCCCCCCCCCCCCCCC)(C)C
CHEM : 1-Hexadecanamine, N,N-dimethyl-, N-oxide
MOL FOR: C18 H39 N1 O1
MOL WT : 285.52
------------------------------ 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) = 6.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.58E-007 (Modified Grain method)
Subcooled liquid VP: 1.31E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03197
log Kow used: 6.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00048501 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-010 atm-m3/mole (2.08E-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: 2.280E-008 atm-m3/mole (2.310E-003 Pa-m3/mole)
VP: 1.94E-009 mm Hg (source: MPBPVP)
WS: 0.032 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.64 (KowWin est)
Log Kaw used: -8.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7200
Biowin2 (Non-Linear Model) : 0.6896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8666 (weeks )
Biowin4 (Primary Survey Model) : 3.7049 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5959
Biowin6 (MITI Non-Linear Model): 0.7386
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2318
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): 1.75E-005 Pa (1.31E-007 mm Hg)
Log Koa (Koawin est ): 14.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.172
Octanol/air (Koa) model: 128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.861
Mackay model : 0.932
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8994 E-12 cm3/molecule-sec
Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.901 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.897 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.822E+004 L/kg (MCI method)
Log Koc: 4.946 (MCI method)
Koc : 3.408E+004 L/kg (Kow method)
Log Koc: 4.533 (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 = 2.672 (BCF = 470 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9030 days (HL = 7.998 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.205 (BCF = 1605)
Log BAF Arnot-Gobas method (upper trophic) = 4.257 (BAF = 1.806e+004)
log Kow used: 6.64 (estimated)
Volatilization from Water:
Henry LC: 2.05E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.826E+006 hours (2.011E+005 days)
Half-Life from Model Lake : 5.265E+007 hours (2.194E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.60 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.82 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 0.0263 7.8 1000
Water 11.3 360 1000
Soil 66.7 720 1000
Sediment 21.9 3.24e+003 0
Persistence Time: 952 hr