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CAS Number: 6428-31-5
SMILES : N(=Nc3ccc(cc3)N=Nc4c(cc(cc4)N)N)c5c(c2c(c(c(cc2cc5S(=O)(=O)O([Na]))S(
=O)(=O)O([Na]))N=Nc6ccc(cc6)N=Nc1ccc(cc1N)N)O)N
CHEM : 2,7-Naphthalenedisulfonic acid, 4-amino-3,6-bis[[4-[(2,4-diaminopheny
l)azo]phenyl]azo]-5-hydroxy-, disodium salt
MOL FOR: C34 H27 N13 O7 S2 Na2
MOL WT : 839.78
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) = 0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1391.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.96E-040 (Modified Grain method)
VP (Pa, 25 deg C) : 9.27E-038 (Modified Grain method)
Subcooled liquid VP: 3.56E-036 mm Hg (25 deg C, Mod-Grain method)
: 4.75E-034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.457
log Kow used: 0.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.3978e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Anilines (amino-meta)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 7.584E-031 atm-m3/mole (7.684E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.0991
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.0949 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.0294 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -2.3874
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7528
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): 4.75E-034 Pa (3.56E-036 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.32E+027
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.9117 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 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)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.657E+008 L/kg (MCI method)
Log Koc: 8.668 (MCI method)
Koc : 1427 L/kg (Kow method)
Log Koc: 3.155 (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) = -2.6132 days (HL = 0.002437 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.367)
Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.367)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 5.28E-040 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.214E+036 hours (1.339E+035 days)
Half-Life from Model Lake : 3.507E+037 hours (1.461E+036 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000351 1.27 1000
Water 0.558 4.32e+003 1000
Soil 51.3 8.64e+003 1000
Sediment 48.2 3.89e+004 0
Persistence Time: 1.48e+004 hr