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CAS Number: 61788-78-1
SMILES : CN(CL)(C)(C)CCCCCCCCCCCCCCCCCC
CHEM : Quaternary ammonium compounds, (hydrogenated tallow alkyl)trimethyl,
chlorides
MOL FOR: C21 H46 CL1 N1
MOL WT : 348.06
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.35E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.13E-009 (Modified Grain method)
Subcooled liquid VP: 7.11E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.48E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.759
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3794e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.16E-010 atm-m3/mole (5.23E-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: 1.393E-011 atm-m3/mole (1.411E-006 Pa-m3/mole)
VP: 5.35E-011 mm Hg (source: MPBPVP)
WS: 1.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -7.676 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.846
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6903
Biowin2 (Non-Linear Model) : 0.4775
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7283 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6146 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5091
Biowin6 (MITI Non-Linear Model): 0.5279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2042
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): 9.48E-007 Pa (7.11E-009 mm Hg)
Log Koa (Koawin est ): 11.846
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16
Octanol/air (Koa) model: 0.172
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 0.932
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.9902 E-12 cm3/molecule-sec
Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.470 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.932 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.428E+005 L/kg (MCI method)
Log Koc: 5.385 (MCI method)
Koc : 1395 L/kg (Kow method)
Log Koc: 3.145 (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) = 0.2768 days (HL = 1.892 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.718 (BCF = 522.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.719 (BAF = 524)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 5.16E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.117E+006 hours (8.82E+004 days)
Half-Life from Model Lake : 2.309E+007 hours (9.622E+005 days)
Removal In Wastewater Treatment:
Total removal: 38.38 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.99 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 0.0802 6.94 1000
Water 4.74 900 1000
Soil 44.8 1.8e+003 1000
Sediment 50.4 8.1e+003 0
Persistence Time: 2.51e+003 hr