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CAS Number: 959-55-7

SMILES : c(ccc1CN(CL)(C)(C)CCCCCCCC)cc1

CHEM : Benzenemethanaminium, N,N-dimethyl-N-octyl-, chloride

MOL FOR: C17 H30 CL1 N1

MOL WT : 283.89

------------------------------ 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) = 0.96

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

Boiling Pt (deg C): 491.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 208.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.18E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.9E-008 (Modified Grain method)

Subcooled liquid VP: 4.58E-008 mm Hg (25 deg C, Mod-Grain method)

: 6.1E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2287

log Kow used: 0.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.016716 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.45E-012 atm-m3/mole (2.48E-007 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: 8.461E-014 atm-m3/mole (8.573E-009 Pa-m3/mole)

VP: 5.18E-010 mm Hg (source: MPBPVP)

WS: 2.29E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.96 (KowWin est)

Log Kaw used: -9.999 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.959

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8489

Biowin2 (Non-Linear Model) : 0.9322

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8922 (weeks )

Biowin4 (Primary Survey Model) : 3.7121 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1909

Biowin6 (MITI Non-Linear Model): 0.1331

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2424

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): 6.11E-006 Pa (4.58E-008 mm Hg)

Log Koa (Koawin est ): 10.959

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

Mackay model : 0.491

Octanol/air (Koa) model: 0.0223

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.947

Mackay model : 0.975

Octanol/air (Koa) model: 0.641

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 35.1262 E-12 cm3/molecule-sec

Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.654 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.961 (Junge-Pankow, Mackay avg)

0.641 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.463E+004 L/kg (MCI method)

Log Koc: 4.392 (MCI method)

Koc : 23.39 L/kg (Kow method)

Log Koc: 1.369 (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) = -1.0656 days (HL = 0.08597 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.215 (BCF = 1.64)

Log BAF Arnot-Gobas method (upper trophic) = 0.215 (BAF = 1.64)

log Kow used: 0.96 (estimated)

Volatilization from Water:

Henry LC: 2.45E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.026E+008 hours (1.678E+007 days)

Half-Life from Model Lake : 4.392E+009 hours (1.83E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.00107 7.31 1000

Water 13.8 360 1000

Soil 76.4 720 1000

Sediment 9.79 3.24e+003 0

Persistence Time: 860 hr

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