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CAS Number: 3151-59-5
SMILES : N(F)(H)(H)(H)CCCCCCCCCCCCCCCC
CHEM : 1-HEXADECANAMINE, HYDROFLUORIDE
MOL FOR: C16 H36 F1 N1
MOL WT : 261.47
------------------------------ 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) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.68E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-006 (Modified Grain method)
Subcooled liquid VP: 4.38E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.83E-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): 19.24
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019502 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.75E-011 atm-m3/mole (8.87E-006 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: 1.552E-010 atm-m3/mole (1.573E-005 Pa-m3/mole)
VP: 8.68E-009 mm Hg (source: MPBPVP)
WS: 19.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -8.446 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7315
Biowin2 (Non-Linear Model) : 0.7576
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9197 (weeks )
Biowin4 (Primary Survey Model) : 3.7396 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6840
Biowin6 (MITI Non-Linear Model): 0.0917
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3909
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): 5.84E-005 Pa (4.38E-007 mm Hg)
Log Koa (Koawin est ): 11.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0514
Octanol/air (Koa) model: 0.238
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.65
Mackay model : 0.804
Octanol/air (Koa) model: 0.95
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3698 E-12 cm3/molecule-sec
Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.226 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.727 (Junge-Pankow, Mackay avg)
0.95 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.082E+005 L/kg (MCI method)
Log Koc: 5.034 (MCI method)
Koc : 726.8 L/kg (Kow method)
Log Koc: 2.861 (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) = -0.2008 days (HL = 0.6298 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.188 (BCF = 154)
Log BAF Arnot-Gobas method (upper trophic) = 2.188 (BAF = 154.1)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 8.75E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.082E+007 hours (4.508E+005 days)
Half-Life from Model Lake : 1.18E+008 hours (4.918E+006 days)
Removal In Wastewater Treatment:
Total removal: 13.97 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.78 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 0.00402 8.45 1000
Water 9.87 360 1000
Soil 62.9 720 1000
Sediment 27.2 3.24e+003 0
Persistence Time: 1.04e+003 hr