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CAS Number: 16143-80-9
SMILES : c12C(=NO[Fe]([Na])(ON=C5c6ccccc6C=CC5(=O))ON=C3c4ccccc4C=CC3(=O))C(=O
)C=Cc1cccc2
CHEM : Ferrate(1-), tris(1,2-naphthalenedione 1-oximato-o,o')-, sodium
MOL FOR: C30 H18 N3 O6 Na1 Fe1
MOL WT : 595.33
------------------------------ 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) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1040.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.62E-024 (Modified Grain method)
Subcooled liquid VP: 6.21E-023 mm Hg (25 deg C, Mod-Grain method)
: 8.28E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002673
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9533e-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: 3.546E-024 atm-m3/mole (3.593E-019 Pa-m3/mole)
VP: 1.21E-026 mm Hg (source: MPBPVP)
WS: 0.00267 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) : 0.4956
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8669 (months )
Biowin4 (Primary Survey Model) : 2.9553 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5016
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9259
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): 8.28E-021 Pa (6.21E-023 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.62E+014
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 = 164.3961 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.781 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.300000 E-17 cm3/molecule-sec
Half-Life = 0.182 Days (at 7E11 mol/cm3)
Half-Life = 4.366 Hrs
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 : 3.541E+008 L/kg (MCI method)
Log Koc: 8.549 (MCI method)
Koc : 2.694E+004 L/kg (Kow method)
Log Koc: 4.430 (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 = 4.043 (BCF = 1.104e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4335 days (HL = 271.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.124 (BCF = 1.33e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.676 (BAF = 4.745e+006)
log Kow used: 6.63 (estimated)
Volatilization from Water:
Henry LC: 3.55E-024 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.029E+020 hours (1.679E+019 days)
Half-Life from Model Lake : 4.395E+021 hours (1.831E+020 days)
Removal In Wastewater Treatment:
Total removal: 89.71 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.96 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 0.0104 1.15 1000
Water 1.28 1.44e+003 1000
Soil 30.3 2.88e+003 1000
Sediment 68.4 1.3e+004 0
Persistence Time: 4.85e+003 hr