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CAS Number: 140-72-7
SMILES : c1ccccn1(Br)CCCCCCCCCCCCCCCC
CHEM : Pyridinium, 1-hexadecyl-, bromide
MOL FOR: C21 H38 Br1 N1
MOL WT : 384.45
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.6E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000347 (Modified Grain method)
MP (exp database): 63 deg C
Subcooled liquid VP: 5.89E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000785 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.49
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.052 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-008 atm-m3/mole (1.07E-003 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: 8.491E-008 atm-m3/mole (8.603E-003 Pa-m3/mole)
VP: 2.6E-006 mm Hg (source: MPBPVP)
WS: 15.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -6.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6730
Biowin2 (Non-Linear Model) : 0.3528
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6479 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5621 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3511
Biowin6 (MITI Non-Linear Model): 0.1809
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3515
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): 0.000785 Pa (5.89E-006 mm Hg)
Log Koa (Koawin est ): 9.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00382
Octanol/air (Koa) model: 0.000361
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.121
Mackay model : 0.234
Octanol/air (Koa) model: 0.028
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.2046 E-12 cm3/molecule-sec
Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.113 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.178 (Junge-Pankow, Mackay avg)
0.028 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.464E+006 L/kg (MCI method)
Log Koc: 6.166 (MCI method)
Koc : 446.9 L/kg (Kow method)
Log Koc: 2.650 (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) = 0.3118 days (HL = 2.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.798 (BCF = 62.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.798 (BAF = 62.85)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.093E+005 hours (4556 days)
Half-Life from Model Lake : 1.193E+006 hours (4.97E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 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 0.0285 8.23 1000
Water 2.13 900 1000
Soil 39.5 1.8e+003 1000
Sediment 58.4 8.1e+003 0
Persistence Time: 3.6e+003 hr