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CAS Number: 122-18-9
SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1
CHEM : Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride
MOL FOR: C25 H46 CL1 N1
MOL WT : 396.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 584.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.28E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-008 (Modified Grain method)
MP (exp database): 59 deg C
Subcooled liquid VP: 1.92E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.56E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2147
log Kow used: 4.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1793e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-011 atm-m3/mole (2.39E-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: 2.253E-010 atm-m3/mole (2.283E-005 Pa-m3/mole)
VP: 9.28E-011 mm Hg (source: MPBPVP)
WS: 0.215 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.89 (KowWin est)
Log Kaw used: -9.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7955
Biowin2 (Non-Linear Model) : 0.7363
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6442 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2523
Biowin6 (MITI Non-Linear Model): 0.1574
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0345
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): 2.56E-008 Pa (1.92E-010 mm Hg)
Log Koa (Koawin est ): 13.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 117
Octanol/air (Koa) model: 19.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.4306 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.764 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.997E+006 L/kg (MCI method)
Log Koc: 6.477 (MCI method)
Koc : 3489 L/kg (Kow method)
Log Koc: 3.543 (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 v3.00):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0476 days (HL = 1.116 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.642 (BCF = 438.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.644 (BAF = 440.9)
log Kow used: 4.89 (estimated)
Volatilization from Water:
Henry LC: 2.36E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.938E+007 hours (2.057E+006 days)
Half-Life from Model Lake : 5.386E+008 hours (2.244E+007 days)
Removal In Wastewater Treatment:
Total removal: 73.92 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.26 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 0.00422 5.53 1000
Water 1.78 900 1000
Soil 40.4 1.8e+003 1000
Sediment 57.8 8.1e+003 0
Persistence Time: 3.94e+003 hr