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CAS Number: 16841-14-8

SMILES : CN(CL)(CCCCCCCCCCCCCCCCCCCCCC)(Cc1ccccc1)C

CHEM : BEHENALKONIUM CHLORIDE

MOL FOR: C31 H58 CL1 N1

MOL WT : 480.27

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 7.84

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 653.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 284.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.84E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 5.12E-013 (Modified Grain method)

Subcooled liquid VP: 2.86E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.82E-010 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.0001934

log Kow used: 7.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.8027e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.29E-010 atm-m3/mole (1.31E-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: 1.255E-011 atm-m3/mole (1.271E-006 Pa-m3/mole)

VP: 3.84E-015 mm Hg (source: MPBPVP)

WS: 0.000193 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 7.84 (KowWin est)

Log Kaw used: -8.278 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.118

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7554

Biowin2 (Non-Linear Model) : 0.4580

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4582 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4288 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2984

Biowin6 (MITI Non-Linear Model): 0.1780

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1214

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): 3.81E-010 Pa (2.86E-012 mm Hg)

Log Koa (Koawin est ): 16.118

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.87E+003

Octanol/air (Koa) model: 3.22E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.9089 E-12 cm3/molecule-sec

Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.338 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.098E+008 L/kg (MCI method)

Log Koc: 8.041 (MCI method)

Koc : 1.494E+005 L/kg (Kow method)

Log Koc: 5.174 (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 v3.00):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8825 days (HL = 7.63 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.295 (BCF = 197.4)

Log BAF Arnot-Gobas method (upper trophic) = 4.087 (BAF = 1.223e+004)

log Kow used: 7.84 (estimated)

Volatilization from Water:

Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.946E+006 hours (4.144E+005 days)

Half-Life from Model Lake : 1.085E+008 hours (4.521E+006 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 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 0.0538 4.68 1000

Water 1.76 900 1000

Soil 30.1 1.8e+003 1000

Sediment 68.1 8.1e+003 0

Persistence Time: 3.29e+003 hr

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