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CAS Number: 6424-85-7
SMILES : O([Na])S(c1c(N)c(C2(=O))c(c(Nc(cc4)ccc4NC(=O)(C))c1)C(=O)(c3c2cccc3))
(=O)=O
CHEM : 2-Anthracenesulfonic acid, 4-[[4-(acetylamino)phenyl]amino]-1-amino-9
,10-dihydro-9,10-dioxo-, monosodium salt
MOL FOR: C22 H16 N3 O6 S1 Na1
MOL WT : 473.44
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) = -0.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 966.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 2.03E-022 (Modified Grain method)
Subcooled liquid VP: 7.8E-021 mm Hg (25 deg C, Mod-Grain method)
: 1.04E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.993
log Kow used: -0.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.041938 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Hindered)-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-028 atm-m3/mole (1.19E-023 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: 9.475E-026 atm-m3/mole (9.601E-021 Pa-m3/mole)
VP: 1.52E-024 mm Hg (source: MPBPVP)
WS: 9.99 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.46 (KowWin est)
Log Kaw used: -26.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.857
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0652
Biowin2 (Non-Linear Model) : 0.0016
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9747 (months )
Biowin4 (Primary Survey Model) : 3.1622 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4877
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3865
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): 1.04E-018 Pa (7.8E-021 mm Hg)
Log Koa (Koawin est ): 25.857
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E+012
Octanol/air (Koa) model: 1.77E+013
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 = 97.2409 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.320 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 : 134.1 L/kg (MCI method)
Log Koc: 2.127 (MCI method)
Koc : 10.35 L/kg (Kow method)
Log Koc: 1.015 (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) = -2.7371 days (HL = 0.001832 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.118 (BCF = 1.314)
Log BAF Arnot-Gobas method (upper trophic) = 0.118 (BAF = 1.314)
log Kow used: 1.32 (estimated)
Volatilization from Water:
Henry LC: 1.18E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.08E+025 hours (4.498E+023 days)
Half-Life from Model Lake : 1.178E+026 hours (4.907E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.45e-007 2.64 1000
Water 14.5 1.44e+003 1000
Soil 85.4 2.88e+003 1000
Sediment 0.128 1.3e+004 0
Persistence Time: 2.38e+003 hr