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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