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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

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