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CAS Number: 15763-48-1

SMILES : Cc1csc(C=C2SC=C(C)N2CCCCCCC)n1(I)CCCCCCC

CHEM : QUATERNIUM-73

MOL FOR: C23 H39 I1 N2 S2

MOL WT : 534.61

------------------------------ 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) = 3.34

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

Boiling Pt (deg C): 531.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 227.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.9E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 3.87E-009 (Modified Grain method)

Subcooled liquid VP: 4.31E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.74E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6068

log Kow used: 3.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 41.523 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

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

Bond Method : 7.33E-011 atm-m3/mole (7.42E-006 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: 3.362E-011 atm-m3/mole (3.406E-006 Pa-m3/mole)

VP: 2.9E-011 mm Hg (source: MPBPVP)

WS: 0.607 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.34 (KowWin est)

Log Kaw used: -8.523 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.863

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5593

Biowin2 (Non-Linear Model) : 0.0730

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2848 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2580 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3069

Biowin6 (MITI Non-Linear Model): 0.0003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4153

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): 5.75E-007 Pa (4.31E-009 mm Hg)

Log Koa (Koawin est ): 11.863

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

Mackay model : 5.22

Octanol/air (Koa) model: 0.179

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: 0.935

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 211.4576 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.607 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec

Half-Life = 0.354 Days (at 7E11 mol/cm3)

Half-Life = 8.495 Hrs

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

0.935 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.028E+007 L/kg (MCI method)

Log Koc: 7.012 (MCI method)

Koc : 509.6 L/kg (Kow method)

Log Koc: 2.707 (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) = -1.4576 days (HL = 0.03487 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.156 (BCF = 14.32)

Log BAF Arnot-Gobas method (upper trophic) = 1.156 (BAF = 14.32)

log Kow used: 3.34 (estimated)

Volatilization from Water:

Henry LC: 7.33E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.847E+007 hours (7.695E+005 days)

Half-Life from Model Lake : 2.015E+008 hours (8.395E+006 days)

Removal In Wastewater Treatment:

Total removal: 9.87 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.72 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 0.0127 1.06 1000

Water 1.81 900 1000

Soil 30.5 1.8e+003 1000

Sediment 67.7 8.1e+003 0

Persistence Time: 3.28e+003 hr

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