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CAS Number: 57-09-0


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

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