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CAS Number: 2118-39-0
SMILES : c12c(O)c(N=Nc3ccc(N=Nc5ccc(S(=O)(=O)O([Na]))cc5)c4ccc(S(O([Na]))=O)cc
43)c(S(=O)(=O)O([Na]))cc1cc(S(=O)(=O)O([Na]))c(N)c2
CHEM : 2,7-Naphthalenedisulfonic acid, 6-amino-4-hydroxy-3-[[7-sulfo-4-[(4-s
ulfophenyl)azo]-1-naphthalenyl]azo]-, tetrasodium
MOL FOR: C26 H15 N5 O12 S4 Na4
MOL WT : 809.63
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) = -2.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1246.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.07E-035 (Modified Grain method)
VP (Pa, 25 deg C) : 4.09E-033 (Modified Grain method)
Subcooled liquid VP: 1.57E-031 mm Hg (25 deg C, Mod-Grain method)
: 2.1E-029 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 73.48
log Kow used: -2.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5652e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Hydrazines
Phenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.61E-045 atm-m3/mole (5.68E-040 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: 1.450E-032 atm-m3/mole (1.469E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 73.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.36 (KowWin est)
Log Kaw used: -42.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.279
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8690
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3516 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6971 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.4552
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6367
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): 2.09E-029 Pa (1.57E-031 mm Hg)
Log Koa (Koawin est ): 40.279
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.43E+023
Octanol/air (Koa) model: 4.67E+027
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 = 8.1133 E-12 cm3/molecule-sec
Half-Life = 1.318 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.820 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 : 1.178E+008 L/kg (MCI method)
Log Koc: 8.071 (MCI method)
Koc : 4.237 L/kg (Kow method)
Log Koc: 0.627 (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) = -2.9113 days (HL = 0.001227 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9021)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9021)
log Kow used: -0.33 (estimated)
Volatilization from Water:
Henry LC: 5.61E-045 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.97E+041 hours (1.237E+040 days)
Half-Life from Model Lake : 3.24E+042 hours (1.35E+041 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.09e-014 31.6 1000
Water 0.55 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.3 3.89e+004 0
Persistence Time: 1.51e+004 hr