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CAS Number: 19379-90-9

SMILES : c(ccc1CN(CL)(CCO)(CCO)CCCCCCCCCCCC)cc1

CHEM : Benzenemethanaminium, N-dodecyl-N,N-bis(2-hydroxyethyl)-, chloride

MOL FOR: C23 H42 CL1 N1 O2

MOL WT : 400.05

------------------------------ 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) = 1.39

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

Boiling Pt (deg C): 647.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 281.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.46E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.95E-014 (Modified Grain method)

MP (exp database): 108 deg C

Subcooled liquid VP: 9.53E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.27E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 200

log Kow used: 1.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0083361 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.79E-017 atm-m3/mole (1.82E-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: 3.843E-019 atm-m3/mole (3.893E-014 Pa-m3/mole)

VP: 1.46E-016 mm Hg (source: MPBPVP)

WS: 200 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (KowWin est)

Log Kaw used: -15.136 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.526

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1111

Biowin2 (Non-Linear Model) : 0.9611

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9554 (weeks )

Biowin4 (Primary Survey Model) : 3.8034 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5621

Biowin6 (MITI Non-Linear Model): 0.5444

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3902

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.27E-013 Pa (9.53E-016 mm Hg)

Log Koa (Koawin est ): 16.526

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

Mackay model : 2.36E+007

Octanol/air (Koa) model: 8.24E+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 = 67.9386 E-12 cm3/molecule-sec

Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.889 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 : 8323 L/kg (MCI method)

Log Koc: 3.920 (MCI method)

Koc : 6.08 L/kg (Kow method)

Log Koc: 0.784 (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) = -1.6532 days (HL = 0.02222 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.297 (BCF = 1.98)

Log BAF Arnot-Gobas method (upper trophic) = 0.297 (BAF = 1.98)

log Kow used: 1.39 (estimated)

Volatilization from Water:

Henry LC: 1.79E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.542E+013 hours (2.726E+012 days)

Half-Life from Model Lake : 7.137E+014 hours (2.974E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.00528 3.78 1000

Water 15.3 360 1000

Soil 80.9 720 1000

Sediment 3.83 3.24e+003 0

Persistence Time: 803 hr

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