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CAS Number: 4430-18-6
SMILES : c12C(=O)c3c(O)ccc(Nc4c(S(=O)(=O)O([Na]))cc(C)cc4)c3C(=O)c1cccc2
CHEM : Benzenesulfonic acid, 2-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthrac
enyl)amino]-5-methyl-, monosodium salt
MOL FOR: C21 H14 N1 O6 S1 Na1
MOL WT : 431.40
------------------------------ 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) = 1.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 850.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.38E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 7.18E-021 (Modified Grain method)
Subcooled liquid VP: 2.76E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.68E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.97
log Kow used: 1.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0035709 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.20E-020 atm-m3/mole (4.26E-015 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: 2.551E-024 atm-m3/mole (2.585E-019 Pa-m3/mole)
VP: 5.38E-023 mm Hg (source: MPBPVP)
WS: 12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (KowWin est)
Log Kaw used: -17.765 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2793
Biowin2 (Non-Linear Model) : 0.0057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2382 (months )
Biowin4 (Primary Survey Model) : 3.0970 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2263
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7523
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): 3.68E-017 Pa (2.76E-019 mm Hg)
Log Koa (Koawin est ): 19.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E+010
Octanol/air (Koa) model: 2.79E+006
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 = 78.2016 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 214.7 L/kg (MCI method)
Log Koc: 2.332 (MCI method)
Koc : 142.4 L/kg (Kow method)
Log Koc: 2.153 (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) = -1.8332 days (HL = 0.01468 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.439)
Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.439)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 4.2E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.895E+016 hours (1.206E+015 days)
Half-Life from Model Lake : 3.159E+017 hours (1.316E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.0821 3.28 1000
Water 17 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 0.226 1.3e+004 0
Persistence Time: 1.58e+003 hr