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CAS Number: 57-09-0
SMILES : CCCCCCCCCCCCCCCCN(Br)(C)(C)C
CHEM : 1-Hexadecanaminium, N,N,N-trimethyl-, bromide
MOL FOR: C19 H42 Br1 N1
MOL WT : 364.46
------------------------------ 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) = 3.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 520.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.35E-009 (Modified Grain method)
MP (exp database): 240 deg C
Subcooled liquid VP: 8.48E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-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): 9.651
log Kow used: 3.18 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00029546 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-010 atm-m3/mole (2.36E-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: 1.998E-012 atm-m3/mole (2.024E-007 Pa-m3/mole)
VP: 4.02E-011 mm Hg (source: MPBPVP)
WS: 9.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (KowWin est)
Log Kaw used: -8.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6825
Biowin2 (Non-Linear Model) : 0.4200
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6921 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5910 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3615
Biowin6 (MITI Non-Linear Model): 0.2278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1522
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): 1.13E-006 Pa (8.48E-009 mm Hg)
Log Koa (Koawin est ): 11.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65
Octanol/air (Koa) model: 0.0392
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 0.758
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.1642 E-12 cm3/molecule-sec
Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.757 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.758 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.311E+004 L/kg (MCI method)
Log Koc: 4.864 (MCI method)
Koc : 395.3 L/kg (Kow method)
Log Koc: 2.597 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1155 days (HL = 0.7665 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.031 (BCF = 107.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.031 (BAF = 107.4)
log Kow used: 3.18 (estimated)
Volatilization from Water:
Henry LC: 2.32E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.818E+006 hours (2.007E+005 days)
Half-Life from Model Lake : 5.256E+007 hours (2.19E+006 days)
Removal In Wastewater Treatment:
Total removal: 7.55 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 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 0.0974 7.51 1000
Water 8.07 900 1000
Soil 60.2 1.8e+003 1000
Sediment 31.7 8.1e+003 0
Persistence Time: 1.97e+003 hr