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CAS Number: 124-03-8
SMILES : N(CL)(C)(C)(CC)CCCCCCCCCCCCCCCC
CHEM : 1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, bromide
MOL FOR: C20 H44 CL1 N1
MOL WT : 334.03
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.63E-008 (Modified Grain method)
Subcooled liquid VP: 1.4E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.87E-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): 5.608
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.8635e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-010 atm-m3/mole (3.94E-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: 9.640E-012 atm-m3/mole (9.768E-007 Pa-m3/mole)
VP: 1.23E-010 mm Hg (source: MPBPVP)
WS: 5.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -7.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.479
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6970
Biowin2 (Non-Linear Model) : 0.5273
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7593 (weeks )
Biowin4 (Primary Survey Model) : 3.6349 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5014
Biowin6 (MITI Non-Linear Model): 0.5218
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1782
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): 1.87E-006 Pa (1.4E-008 mm Hg)
Log Koa (Koawin est ): 11.479
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61
Octanol/air (Koa) model: 0.074
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 0.855
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.7528 E-12 cm3/molecule-sec
Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.074 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.855 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.46E+005 L/kg (MCI method)
Log Koc: 5.164 (MCI method)
Koc : 747.3 L/kg (Kow method)
Log Koc: 2.873 (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) = 0.1377 days (HL = 1.373 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.428 (BCF = 268)
Log BAF Arnot-Gobas method (upper trophic) = 2.428 (BAF = 268.1)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 3.89E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.751E+006 hours (1.146E+005 days)
Half-Life from Model Lake : 3.001E+007 hours (1.25E+006 days)
Removal In Wastewater Treatment:
Total removal: 17.82 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.59 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 0.166 6.15 1000
Water 10.2 360 1000
Soil 53.4 720 1000
Sediment 36.2 3.24e+003 0
Persistence Time: 908 hr