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CAS Num: 012225-21-7
SMILES : OS(c(cc3)ccc3N=NC(C(C(=O)(O))=NN1c2ccc(cc2)S(O)(=O)=O)C1(=O))(=O)=O
CHEM : C.I. Pigment Yellow 100
MOL FOR: C16 H12 N4 O9 S2
MOL WT : 468.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 781.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 344.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.85E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 9.13E-022 (Modified Grain method)
Subcooled liquid VP: 2.95E-020 mm Hg (25 deg C, Mod-Grain method)
: 3.94E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.9788
log Kow used: -0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.49E-026 atm-m3/mole (3.53E-021 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: 4.313E-024 atm-m3/mole (4.370E-019 Pa-m3/mole)
VP: 6.85E-024 mm Hg (source: MPBPVP)
WS: 0.979 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.79 (KowWin est)
Log Kaw used: -23.846 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.056
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0921
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5127 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5479 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4237
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4548
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): 3.93E-018 Pa (2.95E-020 mm Hg)
Log Koa (Koawin est ): 23.056
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63E+011
Octanol/air (Koa) model: 2.79E+010
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 = 4.7652 E-12 cm3/molecule-sec
Half-Life = 2.245 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.935 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 : 186.6 L/kg (MCI method)
Log Koc: 2.271 (MCI method)
Koc : 1.332 L/kg (Kow method)
Log Koc: 0.124 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2636 days (HL = 0.0545 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9048)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9048)
log Kow used: -0.79 (estimated)
Volatilization from Water:
Henry LC: 3.49E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.631E+022 hours (1.513E+021 days)
Half-Life from Model Lake : 3.961E+023 hours (1.65E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.57e-005 53.9 1000
Water 14.7 900 1000
Soil 85.1 1.8e+003 1000
Sediment 0.163 8.1e+003 0
Persistence Time: 1.7e+003 hr