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CAS Num: 002611-82-7
SMILES : c1c(S(=O)(=O)O)cc2ccc(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2c1S(=O)(=O)
O
CHEM : 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[(4-sulfo-1-naphthalenyl)
azo]-, trisodium salt
MOL FOR: C20 H14 N2 O10 S3
MOL WT : 538.52
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 879.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.47E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 3.29E-026 (Modified Grain method)
Subcooled liquid VP: 1.27E-024 mm Hg (25 deg C, Mod-Grain method)
: 1.69E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.789
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 8e+004 mg/L (25 deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines-acid
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-030 atm-m3/mole (1.51E-025 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: 9.783E-029 atm-m3/mole (9.913E-024 Pa-m3/mole)
VP: 2.47E-028 mm Hg (source: MPBPVP)
WS: 1.79 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -28.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.845
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3062
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1918 (months )
Biowin4 (Primary Survey Model) : 3.1225 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7230
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1680
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): 1.69E-022 Pa (1.27E-024 mm Hg)
Log Koa (Koawin est ): 29.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E+016
Octanol/air (Koa) model: 1.72E+017
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 = 2.4374 E-12 cm3/molecule-sec
Half-Life = 4.388 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.660 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 : 1.941E+006 L/kg (MCI method)
Log Koc: 6.288 (MCI method)
Koc : 265.8 L/kg (Kow method)
Log Koc: 2.425 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5992 days (HL = 0.02517 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.444 (BCF = 2.781)
Log BAF Arnot-Gobas method (upper trophic) = 0.444 (BAF = 2.781)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 1.49E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.119E+026 hours (3.799E+025 days)
Half-Life from Model Lake : 9.948E+027 hours (4.145E+026 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 7.53e-006 105 1000
Water 1.38 1.44e+003 1000
Soil 43.6 2.88e+003 1000
Sediment 55 1.3e+004 0
Persistence Time: 6.03e+003 hr