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CAS Number: 1658-56-6
SMILES : c12c(N=Nc3c4ccccc4c(S(=O)(=O)O([Na]))cc3)c(O)ccc1cccc2
CHEM : 1-Naphthalenesulfonic acid, 4-[(2-hydroxy-1-naphthalenyl)azo]-, monos
odium salt
MOL FOR: C20 H13 N2 O4 S1 Na1
MOL WT : 400.39
------------------------------ 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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 812.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.64E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-019 (Modified Grain method)
Subcooled liquid VP: 3.92E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.22E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.9
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015022 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.84E-018 atm-m3/mole (6.93E-013 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: 3.693E-023 atm-m3/mole (3.742E-018 Pa-m3/mole)
VP: 7.64E-022 mm Hg (source: MPBPVP)
WS: 10.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -15.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.293
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2176
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2612 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3103 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2745
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6052
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): 5.23E-016 Pa (3.92E-018 mm Hg)
Log Koa (Koawin est ): 17.293
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E+009
Octanol/air (Koa) model: 4.82E+004
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 = 18.6004 E-12 cm3/molecule-sec
Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.900 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 : 4.034E+004 L/kg (MCI method)
Log Koc: 4.606 (MCI method)
Koc : 305.8 L/kg (Kow method)
Log Koc: 2.485 (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) = -0.1230 days (HL = 0.7534 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.223 (BCF = 167)
Log BAF Arnot-Gobas method (upper trophic) = 2.223 (BAF = 167)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 6.84E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.713E+014 hours (7.137E+012 days)
Half-Life from Model Lake : 1.868E+015 hours (7.785E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 0.217 13.8 1000
Water 10.2 900 1000
Soil 66.6 1.8e+003 1000
Sediment 23 8.1e+003 0
Persistence Time: 1.69e+003 hr