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CAS Number: 68607-29-4
SMILES : CN(CL)(C)(C)CCCN(CL)(C)(C)CCCCCCCCC=CCCCCCCCC
CHEM : Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-
, dichlorides
MOL FOR: C26 H56 CL2 N2
MOL WT : 467.66
------------------------------ 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) = -0.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 761.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 334.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-016 (Modified Grain method)
Subcooled liquid VP: 3.6E-015 mm Hg (25 deg C, Mod-Grain method)
: 4.8E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1348
log Kow used: -0.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6766e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-014 atm-m3/mole (4.59E-009 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: 5.021E-022 atm-m3/mole (5.088E-017 Pa-m3/mole)
VP: 1.1E-018 mm Hg (source: MPBPVP)
WS: 1.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.08 (KowWin est)
Log Kaw used: -11.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.652
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6333
Biowin2 (Non-Linear Model) : 0.1433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4641 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4421 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2159
Biowin6 (MITI Non-Linear Model): 0.0565
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0760
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): 4.8E-013 Pa (3.6E-015 mm Hg)
Log Koa (Koawin est ): 11.652
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E+006
Octanol/air (Koa) model: 0.11
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.898
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.3464 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 122.9464 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.044 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):
1 (Junge-Pankow, Mackay avg)
0.898 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.215E+006 L/kg (MCI method)
Log Koc: 6.085 (MCI method)
Koc : 5.088 L/kg (Kow method)
Log Koc: 0.707 (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) = -0.6231 days (HL = 0.2382 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.012 (BCF = 0.9735)
Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9735)
log Kow used: -0.08 (estimated)
Volatilization from Water:
Henry LC: 4.53E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.795E+010 hours (1.165E+009 days)
Half-Life from Model Lake : 3.049E+011 hours (1.27E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.017 1.08 1000
Water 2.58 900 1000
Soil 31.1 1.8e+003 1000
Sediment 66.3 8.1e+003 0
Persistence Time: 2.9e+003 hr