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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

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