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CAS Number: 6359-82-6
SMILES : O([Na])S(=O)(=O)c2ccc(cc2)n3c(c(c(n3)C)N=Nc1ccccc1)O
CHEM : FLAVAZIN L
MOL FOR: C16 H13 N4 O4 S1 Na1
MOL WT : 380.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 769.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 338.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67E-018 (Modified Grain method)
Subcooled liquid VP: 7.3E-017 mm Hg (25 deg C, Mod-Grain method)
: 9.74E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2163
log Kow used: -0.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.4114 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-021 atm-m3/mole (2.00E-016 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: 4.651E-024 atm-m3/mole (4.712E-019 Pa-m3/mole)
VP: 2.01E-020 mm Hg (source: MPBPVP)
WS: 2.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.19 (KowWin est)
Log Kaw used: -19.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.904
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4099
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2526 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2756 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1981
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4725
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): 9.73E-015 Pa (7.3E-017 mm Hg)
Log Koa (Koawin est ): 18.904
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.08E+008
Octanol/air (Koa) model: 1.97E+006
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 = 37.7729 E-12 cm3/molecule-sec
Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.398 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 5368 L/kg (MCI method)
Log Koc: 3.730 (MCI method)
Koc : 39.29 L/kg (Kow method)
Log Koc: 1.594 (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) = -1.3827 days (HL = 0.04143 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.505 (BCF = 3.202)
Log BAF Arnot-Gobas method (upper trophic) = 0.505 (BAF = 3.202)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 1.97E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.796E+017 hours (2.415E+016 days)
Half-Life from Model Lake : 6.323E+018 hours (2.635E+017 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 0.000501 6.8 1000
Water 10.8 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.35 8.1e+003 0
Persistence Time: 1.9e+003 hr