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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

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