This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 642073-71-0
SMILES : Cc1c(sc(n1)c2nc(c(s2)C(=O)C=Cc3ccc(cc3)N(=O)(=O))C)C(=O)C=Cc4ccc(cc4)
N(=O)(=O)
CHEM :
MOL FOR: C26 H18 N4 O6 S2
MOL WT : 546.58
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 732.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-015 (Modified Grain method)
Subcooled liquid VP: 2.3E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.07E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001577
log Kow used: 5.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0083486 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.33E-024 atm-m3/mole (7.43E-019 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: 4.834E-015 atm-m3/mole (4.898E-010 Pa-m3/mole)
VP: 1.06E-017 mm Hg (source: MPBPVP)
WS: 0.00158 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.82 (KowWin est)
Log Kaw used: -21.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0003
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4575 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6609 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8802
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1769
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): 3.07E-012 Pa (2.3E-014 mm Hg)
Log Koa (Koawin est ): 27.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E+005
Octanol/air (Koa) model: 5.41E+014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.0102 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 48.3302 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.433E+006 L/kg (MCI method)
Log Koc: 6.808 (MCI method)
Koc : 9.412E+004 L/kg (Kow method)
Log Koc: 4.974 (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 = 2.919 (BCF = 830.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5836 days (HL = 0.2608 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.992 (BCF = 98.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.993 (BAF = 98.5)
log Kow used: 5.82 (estimated)
Volatilization from Water:
Henry LC: 7.33E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.867E+020 hours (7.781E+018 days)
Half-Life from Model Lake : 2.037E+021 hours (8.488E+019 days)
Removal In Wastewater Treatment:
Total removal: 91.21 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.45 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 6.71e-010 4.1 1000
Water 0.597 4.32e+003 1000
Soil 52.7 8.64e+003 1000
Sediment 46.7 3.89e+004 0
Persistence Time: 1.5e+004 hr