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CAS Number: 61790-41-8
SMILES : N(CL)(C)(C)(C)CCCCCCCCC=CCC=CCCCCC
CHEM : Quaternary ammonium compounds, trimethylsoya alkyl, chlorides
MOL FOR: C21 H42 CL1 N1
MOL WT : 344.03
------------------------------ 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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.27E-009 (Modified Grain method)
Subcooled liquid VP: 4.67E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.23E-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): 4.332
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0001151 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-010 atm-m3/mole (4.04E-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: 3.344E-012 atm-m3/mole (3.388E-007 Pa-m3/mole)
VP: 3.2E-011 mm Hg (source: MPBPVP)
WS: 4.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -7.787 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.527
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6922
Biowin2 (Non-Linear Model) : 0.4918
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7373 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6205 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3482
Biowin6 (MITI Non-Linear Model): 0.2017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1939
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): 6.23E-007 Pa (4.67E-009 mm Hg)
Log Koa (Koawin est ): 11.527
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.82
Octanol/air (Koa) model: 0.0826
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.869
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.1306 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 158.3306 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.869 (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 : 806.6 L/kg (Kow method)
Log Koc: 2.907 (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) = 0.4536 days (HL = 2.842 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.589 (BCF = 387.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.590 (BAF = 388.8)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 3.99E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.722E+006 hours (1.134E+005 days)
Half-Life from Model Lake : 2.969E+007 hours (1.237E+006 days)
Removal In Wastewater Treatment:
Total removal: 19.74 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.50 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 0.0134 0.665 1000
Water 5.15 900 1000
Soil 40.1 1.8e+003 1000
Sediment 54.7 8.1e+003 0
Persistence Time: 2.25e+003 hr