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CAS Number: 19381-50-1
SMILES : [Na]OS(=O)(=O)c3cc5ccc(c(c5cc3)N=O)O[Fe](Oc4ccc6cc(ccc6c4N=O)S(=O)(=O
)O[Na])Oc1ccc2cc(ccc2c1N=O)S(=O)(=O)O[Na]
CHEM : Ferrate(3-), tris[5,6-dihydro-5-(hydroxyimino)-6-oxo-2-naphthalenesul
fonato(2-)-Nf,op]-, trisodium
MOL FOR: C30 H15 N3 O15 S3 Na3 Fe1
MOL WT : 878.46
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1281.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-031 (Modified Grain method)
Subcooled liquid VP: 6.66E-030 mm Hg (25 deg C, Mod-Grain method)
: 8.88E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.07
log Kow used: -2.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3e+004 mg/L ( deg C)
Exper. Ref: Green, FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7846e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 9.576E-032 atm-m3/mole (9.703E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 12.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3106
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8303 (months )
Biowin4 (Primary Survey Model) : 2.7403 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.5154
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7259
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): 8.88E-028 Pa (6.66E-030 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.38E+021
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.0989 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.643 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (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: 10.332 (MCI method)
Koc : 0.4865 L/kg (Kow method)
Log Koc: -0.313 (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) = -1.3508 days (HL = 0.04458 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.287 (BCF = 1.937)
Log BAF Arnot-Gobas method (upper trophic) = 0.287 (BAF = 1.937)
log Kow used: 1.21 (estimated)
Volatilization from Water:
Henry LC: 1.24E-034 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.394E+031 hours (5.808E+029 days)
Half-Life from Model Lake : 1.521E+032 hours (6.336E+030 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.000113 3.29 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