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CAS Number: 5850-35-1
SMILES : c42c(N)c(N=Nc3cc(N(=O)(=O))ccc3)c(S(=O)(=O)O([Na]))cc4cc(S(=O)(=O)O([
Na]))c(N=Nc1ccccc1)c2O
CHEM : 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(3-nitrophenyl)a
zo]-6-(phenylazo)-, disodium salt
MOL FOR: C22 H14 N6 O9 S2 Na2
MOL WT : 616.49
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) = 0.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1049.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.85E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 6.47E-027 (Modified Grain method)
Subcooled liquid VP: 2.49E-025 mm Hg (25 deg C, Mod-Grain method)
: 3.31E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 35.16
log Kow used: 0.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0015162 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)-acid
Phenols-acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-031 atm-m3/mole (1.27E-026 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: 1.119E-030 atm-m3/mole (1.134E-025 Pa-m3/mole)
VP: 4.85E-029 mm Hg (source: MPBPVP)
WS: 35.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.82 (KowWin est)
Log Kaw used: -29.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7511
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3915 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7872 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.2293
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1603
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): 3.32E-023 Pa (2.49E-025 mm Hg)
Log Koa (Koawin est ): 30.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E+016
Octanol/air (Koa) model: 3.18E+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 = 2.7809 E-12 cm3/molecule-sec
Half-Life = 3.846 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.154 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 : 1.749E+006 L/kg (MCI method)
Log Koc: 6.243 (MCI method)
Koc : 423.3 L/kg (Kow method)
Log Koc: 2.627 (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) = -1.9471 days (HL = 0.0113 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.811 (BCF = 6.475)
Log BAF Arnot-Gobas method (upper trophic) = 0.811 (BAF = 6.475)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 1.25E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.163E+028 hours (4.846E+026 days)
Half-Life from Model Lake : 1.269E+029 hours (5.286E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 1.34e-006 92.3 1000
Water 0.718 4.32e+003 1000
Soil 54.3 8.64e+003 1000
Sediment 44.9 3.89e+004 0
Persistence Time: 1.45e+004 hr