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CAS Number: 93-23-2

SMILES : c(ccc1cn2(Br)CCCCCCCCCCCC)cc1cc2

CHEM : Lauryl isoquinolinium bromide

MOL FOR: C21 H32 Br1 N1

MOL WT : 378.40

------------------------------ 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) = 2.17

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

Boiling Pt (deg C): 430.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 162.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.77E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 7.69E-006 (Modified Grain method)

Subcooled liquid VP: 1.48E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000197 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 57.83

log Kow used: 2.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.0319 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.31E-010 atm-m3/mole (3.36E-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: 4.968E-010 atm-m3/mole (5.034E-005 Pa-m3/mole)

VP: 5.77E-008 mm Hg (source: MPBPVP)

WS: 57.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.17 (KowWin est)

Log Kaw used: -7.869 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.039

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6758

Biowin2 (Non-Linear Model) : 0.3726

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6613 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5709 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1879

Biowin6 (MITI Non-Linear Model): 0.0566

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0567

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): 0.000197 Pa (1.48E-006 mm Hg)

Log Koa (Koawin est ): 10.039

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

Mackay model : 0.0152

Octanol/air (Koa) model: 0.00269

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.354

Mackay model : 0.549

Octanol/air (Koa) model: 0.177

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.6824 E-12 cm3/molecule-sec

Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.811 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.452 (Junge-Pankow, Mackay avg)

0.177 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.858E+006 L/kg (MCI method)

Log Koc: 6.456 (MCI method)

Koc : 76.37 L/kg (Kow method)

Log Koc: 1.883 (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) = -0.5849 days (HL = 0.2601 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.139 (BCF = 13.78)

Log BAF Arnot-Gobas method (upper trophic) = 1.139 (BAF = 13.78)

log Kow used: 2.17 (estimated)

Volatilization from Water:

Henry LC: 3.31E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.441E+006 hours (1.434E+005 days)

Half-Life from Model Lake : 3.754E+007 hours (1.564E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.44 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.34 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 0.00186 7.62 1000

Water 1.78 900 1000

Soil 40.9 1.8e+003 1000

Sediment 57.3 8.1e+003 0

Persistence Time: 3.98e+003 hr

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