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CAS Number: 547-57-9

SMILES : c1cc(S(=O)(=O)O)ccc1N=Nc2ccc(O)cc2O

CHEM : Acid Orange 6 (non-salt form)

MOL FOR: C12 H10 N2 O5 S1

MOL WT : 294.28

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 0.69

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

Boiling Pt (deg C): 504.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 214.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.73E-010 (Modified Grain method)

Subcooled liquid VP: 1.36E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.81E-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): 4773

log Kow used: 0.69 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2000 mg/L (19 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Hydrazines-acid

Phenols, Poly -acid

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

Bond Method : 7.44E-020 atm-m3/mole (7.54E-015 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: 1.055E-016 atm-m3/mole (1.069E-011 Pa-m3/mole)

VP: 1.3E-012 mm Hg (source: MPBPVP)

WS: 4.77E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.69 (KowWin est)

Log Kaw used: -17.517 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.207

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3735

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5035 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4714 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0011

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0473

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): 1.81E-008 Pa (1.36E-010 mm Hg)

Log Koa (Koawin est ): 18.207

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

Mackay model : 165

Octanol/air (Koa) model: 3.95E+005

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 = 200.4200 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.640 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 : 434.5 L/kg (MCI method)

Log Koc: 2.638 (MCI method)

Koc : 117.9 L/kg (Kow method)

Log Koc: 2.071 (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) = -1.9904 days (HL = 0.01022 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.017 (BCF = 1.041)

Log BAF Arnot-Gobas method (upper trophic) = 0.017 (BAF = 1.041)

log Kow used: 0.69 (estimated)

Volatilization from Water:

Henry LC: 7.44E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.35E+016 hours (5.625E+014 days)

Half-Life from Model Lake : 1.473E+017 hours (6.136E+015 days)

Removal In Wastewater Treatment:

Total removal: 1.87 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 5.24e-009 1.28 1000

Water 12.7 900 1000

Soil 86.9 1.8e+003 1000

Sediment 0.307 8.1e+003 0

Persistence Time: 1.78e+003 hr

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