This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 4403-90-1
SMILES : c12C(=O)c3c(Nc5c(S(=O)(=O)O([Na]))cc(C)cc5)ccc(Nc4c(S(=O)(=O)O([Na]))
cc(C)cc4)c3C(=O)c1cccc2
CHEM : Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenedi
yl)diimino]bis[5-methyl-, disodium salt
MOL FOR: C28 H20 N2 O8 S2 Na2
MOL WT : 622.58
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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1028.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 3.48E-024 (Modified Grain method)
Subcooled liquid VP: 1.34E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-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): 0.1732
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.831e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-029 atm-m3/mole (3.28E-024 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: 1.234E-025 atm-m3/mole (1.251E-020 Pa-m3/mole)
VP: 2.61E-026 mm Hg (source: MPBPVP)
WS: 0.173 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -26.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3200
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7404 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6579 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8634
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1457
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): 1.79E-020 Pa (1.34E-022 mm Hg)
Log Koa (Koawin est ): 28.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E+014
Octanol/air (Koa) model: 1.85E+016
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 = 170.0976 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.755 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 : 1.181E+005 L/kg (MCI method)
Log Koc: 5.072 (MCI method)
Koc : 239.5 L/kg (Kow method)
Log Koc: 2.379 (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) = -1.1345 days (HL = 0.07336 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.501 (BCF = 31.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.501 (BAF = 31.69)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 3.24E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.509E+025 hours (1.879E+024 days)
Half-Life from Model Lake : 4.919E+026 hours (2.049E+025 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 8.51e-007 1.51 1000
Water 2.03 4.32e+003 1000
Soil 71.7 8.64e+003 1000
Sediment 26.2 3.89e+004 0
Persistence Time: 1.1e+004 hr