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CAS Number: 8030-78-2
SMILES : CCCCCCCCC=CCCCCCCCCN(CL)(C)(C)(C)
CHEM : Quaternary ammonium compounds, trimethyltallow alkyl, chlorides
MOL FOR: C21 H44 CL1 N1
MOL WT : 346.04
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.52E-009 (Modified Grain method)
Subcooled liquid VP: 5.77E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.69E-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): 2.76
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2333e-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 : 4.54E-010 atm-m3/mole (4.60E-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: 6.830E-012 atm-m3/mole (6.920E-007 Pa-m3/mole)
VP: 4.14E-011 mm Hg (source: MPBPVP)
WS: 2.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -7.731 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.681
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6912
Biowin2 (Non-Linear Model) : 0.4846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7328 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6175 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4287
Biowin6 (MITI Non-Linear Model): 0.3470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0052
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): 7.69E-007 Pa (5.77E-009 mm Hg)
Log Koa (Koawin est ): 11.681
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.9
Octanol/air (Koa) model: 0.118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.904
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.0357 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 97.6357 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.426 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.904 (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 : 1054 L/kg (Kow method)
Log Koc: 3.023 (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) = 0.3652 days (HL = 2.319 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.679 (BCF = 477.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.680 (BAF = 478.7)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 4.54E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.399E+006 hours (9.996E+004 days)
Half-Life from Model Lake : 2.617E+007 hours (1.09E+006 days)
Removal In Wastewater Treatment:
Total removal: 27.83 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 0.023 1.21 1000
Water 5.09 900 1000
Soil 40.8 1.8e+003 1000
Sediment 54.1 8.1e+003 0
Persistence Time: 2.28e+003 hr