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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

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