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CAS Number: 56-37-1

SMILES : c(ccc1CN(CL)(CC)(CC)CC)cc1

CHEM : Benzenemethanaminium, N,N,N-triethyl-, chloride

MOL FOR: C13 H22 CL1 N1

MOL WT : 227.78

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

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) = -1.00

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

Boiling Pt (deg C): 444.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 178.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.88E-006 (Modified Grain method)

MP (exp database): 185 dec deg C

Subcooled liquid VP: 6.61E-007 mm Hg (25 deg C, Mod-Grain method)

: 8.82E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.238e+005

log Kow used: -1.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.8861 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.88E-013 atm-m3/mole (7.99E-008 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: 1.888E-014 atm-m3/mole (1.913E-009 Pa-m3/mole)

VP: 1.41E-008 mm Hg (source: MPBPVP)

WS: 2.24E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.00 (KowWin est)

Log Kaw used: -10.492 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7672

Biowin2 (Non-Linear Model) : 0.8283

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7178 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5240 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1601

Biowin6 (MITI Non-Linear Model): 0.1222

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0287

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): 8.81E-005 Pa (6.61E-007 mm Hg)

Log Koa (Koawin est ): 9.492

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

Mackay model : 0.034

Octanol/air (Koa) model: 0.000762

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.551

Mackay model : 0.731

Octanol/air (Koa) model: 0.0575

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.0917 E-12 cm3/molecule-sec

Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.201 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.641 (Junge-Pankow, Mackay avg)

0.0575 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2681 L/kg (MCI method)

Log Koc: 3.428 (MCI method)

Koc : 1.927 L/kg (Kow method)

Log Koc: 0.285 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6564 days (HL = 0.02206 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.898)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.898)

log Kow used: -1.00 (estimated)

Volatilization from Water:

Henry LC: 7.88E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.121E+009 hours (4.672E+007 days)

Half-Life from Model Lake : 1.223E+010 hours (5.097E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.68e-005 6.4 1000

Water 11.2 900 1000

Soil 87.1 1.8e+003 1000

Sediment 1.71 8.1e+003 0

Persistence Time: 1.87e+003 hr

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