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CAS Number: 5850-87-3
SMILES : c12c(N=Nc3cc(C)c(S(=O)(=O)O[Ba])cc3)c(O)ccc1cccc2
CHEM : Benzenesulfonic acid, 4-[(2-hydroxy-1-naphthalenyl)azo]-2-methyl-, ba
rium salt (2:1)
MOL FOR: C17 H13 N2 O4 S1 Ba1
MOL WT : 478.69
------------------------------ 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) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 556.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.75E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.33E-011 (Modified Grain method)
Subcooled liquid VP: 9.74E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.3E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01908
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.30239 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
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: 1.568E-011 atm-m3/mole (1.589E-006 Pa-m3/mole)
VP: 4.75E-013 mm Hg (source: MPBPVP)
WS: 0.0191 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) : 0.4483
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8225 (months )
Biowin4 (Primary Survey Model) : 3.0755 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5782
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3138
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): 1.3E-008 Pa (9.74E-011 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 231
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 = 17.8559 E-12 cm3/molecule-sec
Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.188 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 : 5.908E+004 L/kg (MCI method)
Log Koc: 4.771 (MCI method)
Koc : 6.788E+004 L/kg (Kow method)
Log Koc: 4.832 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1519 days (HL = 0.7048 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.431 (BCF = 269.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.437 (BAF = 273.3)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 1.57E-011 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 8.169E+007 hours (3.404E+006 days)
Half-Life from Model Lake : 8.912E+008 hours (3.713E+007 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.50 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 0.116 14.4 1000
Water 6.66 1.44e+003 1000
Soil 65.1 2.88e+003 1000
Sediment 28.1 1.3e+004 0
Persistence Time: 2.91e+003 hr