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CAS Number: 4474-24-2
SMILES : c12C(=O)c3c(Nc5c(C)c(S(=O)(=O)O([Na]))c(C)cc5C)ccc(Nc4c(C)c(S)c(C)cc4
C)c3C(=O)c1cccc2
CHEM : Benzenesulfonic acid, 3,3'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenedi
yl)diimino]bis[2,4,6-trimethyl-, disodium salt
MOL FOR: C32 H29 N2 O5 S2 Na1
MOL WT : 608.71
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) = 6.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1017.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.27E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 7.02E-024 (Modified Grain method)
MP (exp database): >300 deg C
Subcooled liquid VP: 2.7E-022 mm Hg (25 deg C, Mod-Grain method)
: 3.6E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.419e-005
log Kow used: 6.62 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L ( deg C)
Exper. Ref: Green, FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0871e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.93E-024 atm-m3/mole (1.01E-018 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: 1.745E-021 atm-m3/mole (1.768E-016 Pa-m3/mole)
VP: 5.27E-026 mm Hg (source: MPBPVP)
WS: 2.42E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.62 (KowWin est)
Log Kaw used: -21.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1186
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2808 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3505 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7766
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.8742
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): 3.6E-020 Pa (2.7E-022 mm Hg)
Log Koa (Koawin est ): 28.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.33E+013
Octanol/air (Koa) model: 2.52E+015
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 = 136.6369 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.939 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 : 2.064E+005 L/kg (MCI method)
Log Koc: 5.315 (MCI method)
Koc : 8.606E+004 L/kg (Kow method)
Log Koc: 4.935 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7051 days (HL = 0.1972 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.379 (BCF = 2.394)
Log BAF Arnot-Gobas method (upper trophic) = 0.399 (BAF = 2.506)
log Kow used: 8.41 (estimated)
Volatilization from Water:
Henry LC: 9.93E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.455E+020 hours (6.061E+018 days)
Half-Life from Model Lake : 1.587E+021 hours (6.612E+019 days)
Removal In Wastewater Treatment:
Total removal: 93.58 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.80 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 0.00958 1.88 1000
Water 2.3 4.32e+003 1000
Soil 57.3 8.64e+003 1000
Sediment 40.4 3.89e+004 0
Persistence Time: 8.05e+003 hr