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CAS Number: 1330-38-7
SMILES : c46c9nc(c4cccc6S(=O)(=O)O)N=c5nc(c7c5cccc7S(=O)(=O)O)N=C1c8c(cccc8)C(
=NC2=NC(=N9)c3ccccc23)N1
CHEM : C.I. DIRECT BLUE 86
MOL FOR: C32 H19 N8 O6 S2
MOL WT : 675.68
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1112.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-035 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66E-033 (Modified Grain method)
Subcooled liquid VP: 6.39E-032 mm Hg (25 deg C, Mod-Grain method)
: 8.51E-030 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.996e-005
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 178.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.41E-037 atm-m3/mole (7.51E-032 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: 4.454E-026 atm-m3/mole (4.513E-021 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -34.519 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0217
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9904 (months )
Biowin4 (Primary Survey Model) : 2.9161 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.1387
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2536
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): 8.52E-030 Pa (6.39E-032 mm Hg)
Log Koa (Koawin est ): 38.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.52E+023
Octanol/air (Koa) model: 5.87E+025
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 = 123.6836 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.038 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.186 (MCI method)
Koc : 1039 L/kg (Kow method)
Log Koc: 3.017 (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) = 0.8142 days (HL = 6.52 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 593.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.779 (BAF = 601.8)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 7.41E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.054E+033 hours (8.558E+031 days)
Half-Life from Model Lake : 2.241E+034 hours (9.336E+032 days)
Removal In Wastewater Treatment:
Total removal: 24.11 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.83 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 7.02e-005 2.08 1000
Water 1.07 1.44e+003 1000
Soil 41.5 2.88e+003 1000
Sediment 57.4 1.3e+004 0
Persistence Time: 6.32e+003 hr