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CAS Number: 67633-59-4


CHEM : Benzenemethanaminium, N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]pro

pyl]-, chloride

MOL FOR: C30 H55 N2 O1

MOL WT : 459.79

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 6.01

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

Boiling Pt (deg C): 714.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 313.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.85E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 5.14E-015 (Modified Grain method)

Subcooled liquid VP: 6.62E-014 mm Hg (25 deg C, Mod-Grain method)

: 8.82E-012 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.009456

log Kow used: 6.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2754e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.84E-017 atm-m3/mole (1.87E-012 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: 2.463E-015 atm-m3/mole (2.496E-010 Pa-m3/mole)

VP: 3.85E-017 mm Hg (source: MPBPVP)

WS: 0.00946 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.01 (KowWin est)

Log Kaw used: -15.124 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.134

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8669

Biowin2 (Non-Linear Model) : 0.7251

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1509 (months )

Biowin4 (Primary Survey Model) : 3.3947 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2381

Biowin6 (MITI Non-Linear Model): 0.1357

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4781

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): 8.83E-012 Pa (6.62E-014 mm Hg)

Log Koa (Koawin est ): 21.134

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

Mackay model : 3.4E+005

Octanol/air (Koa) model: 3.34E+008

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 = 63.3875 E-12 cm3/molecule-sec

Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.025 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 : 6.183E+006 L/kg (MCI method)

Log Koc: 6.791 (MCI method)

Koc : 1.37E+004 L/kg (Kow method)

Log Koc: 4.137 (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) = -0.2983 days (HL = 0.5032 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.245 (BCF = 175.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.1)

log Kow used: 6.01 (estimated)

Volatilization from Water:

Henry LC: 1.84E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.823E+013 hours (2.843E+012 days)

Half-Life from Model Lake : 7.443E+014 hours (3.101E+013 days)

Removal In Wastewater Treatment:

Total removal: 92.20 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.43 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 0.00128 4.05 1000

Water 1.19 1.44e+003 1000

Soil 41.9 2.88e+003 1000

Sediment 56.9 1.3e+004 0

Persistence Time: 6.15e+003 hr

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