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CAS Number: 6505-30-2

SMILES : OS(=O)(=O)c3cccc(c3)CN(H)(=C1C=C(C)C(=C(c4c(cc(cc4)N(Cc5cccc(c5)S(=O)

(=O)O[Na])CC)C)c2ccc(cc2)N(CC)CC)C=C1)CC

CHEM : C.I. ACID BLUE 104

MOL FOR: C43 H50 N3 O6 S2 Na1

MOL WT : 792.00

------------------------------ 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) = 1.25

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 1321.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.06E-041 (Modified Grain method)

VP (Pa, 25 deg C) : 1.41E-039 (Modified Grain method)

Subcooled liquid VP: 5.41E-038 mm Hg (25 deg C, Mod-Grain method)

: 7.21E-036 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.007267

log Kow used: 1.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.92e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.48E-031 atm-m3/mole (1.50E-026 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: 1.434E-028 atm-m3/mole (1.453E-023 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 0.00727 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.25 (KowWin est)

Log Kaw used: -29.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.468

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4224

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.1975 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.1355 (months )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.4417

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -4.8374

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): 7.21E-036 Pa (5.41E-038 mm Hg)

Log Koa (Koawin est ): 30.468

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.16E+029

Octanol/air (Koa) model: 7.21E+017

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 = 507.0508 E-12 cm3/molecule-sec

Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.188 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 758.335022 E-17 cm3/molecule-sec

Half-Life = 0.002 Days (at 7E11 mol/cm3)

Half-Life = 2.176 Min

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 : 1E+010 L/kg (MCI method)

Log Koc: 10.079 (MCI method)

Koc : 30.63 L/kg (Kow method)

Log Koc: 1.486 (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) = -0.0937 days (HL = 0.8059 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.510 (BCF = 323.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.7)

log Kow used: 5.25 (estimated)

Volatilization from Water:

Henry LC: 1.48E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.113E+028 hours (4.639E+026 days)

Half-Life from Model Lake : 1.215E+029 hours (5.06E+027 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 0.000151 0.0338 1000

Water 0.701 4.32e+003 1000

Soil 38.7 8.64e+003 1000

Sediment 60.6 3.89e+004 0

Persistence Time: 1.07e+004 hr

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