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CAS Number: 633-96-5
SMILES : c12c(N=Nc3ccc(S(=O)(=O)O([Na]))cc3)c(O)ccc1cccc2
CHEM : Benzenesulfonic acid, 4-[(2-hydroxy-1-naphthalenyl)azo]-, monosodium
salt
MOL FOR: C16 H11 N2 O4 S1 Na1
MOL WT : 350.33
------------------------------ 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) = 0.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 741.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-017 (Modified Grain method)
Subcooled liquid VP: 4.88E-016 mm Hg (25 deg C, Mod-Grain method)
: 6.5E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2872
log Kow used: 0.56 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.7419 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.01E-017 atm-m3/mole (7.10E-012 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: 3.178E-023 atm-m3/mole (3.220E-018 Pa-m3/mole)
VP: 1.98E-019 mm Hg (source: MPBPVP)
WS: 2.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.56 (KowWin est)
Log Kaw used: -14.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2414
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3718 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3825 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1420
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4143
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): 6.51E-014 Pa (4.88E-016 mm Hg)
Log Koa (Koawin est ): 15.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.61E+007
Octanol/air (Koa) model: 311
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 = 17.6826 E-12 cm3/molecule-sec
Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.259 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 : 3657 L/kg (MCI method)
Log Koc: 3.563 (MCI method)
Koc : 68.03 L/kg (Kow method)
Log Koc: 1.833 (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) = -0.5928 days (HL = 0.2554 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.279 (BCF = 19.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.279 (BAF = 19.03)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 7.01E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.563E+013 hours (6.514E+011 days)
Half-Life from Model Lake : 1.705E+014 hours (7.106E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.251 14.5 1000
Water 13.9 900 1000
Soil 82.9 1.8e+003 1000
Sediment 2.93 8.1e+003 0
Persistence Time: 1.4e+003 hr