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CAS Number: 548-26-5

SMILES : O([Na])c1c(Br)cc2C(c4ccccc4C(=O)O([Na]))=C3C=C(Br)C(=O)C(Br)=C3Oc2c1B


CHEM : C.I. Acid Red 87

MOL FOR: C20 H6 Br4 O5 Na2

MOL WT : 691.86

------------------------------ 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) = -1.68

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

Boiling Pt (deg C): 839.89 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 2.54E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 3.39E-018 (Modified Grain method)

MP (exp database): 295.5 deg C

Subcooled liquid VP: 2.62E-017 mm Hg (25 deg C, Mod-Grain method)

: 3.49E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1090

log Kow used: -1.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.017914 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Halides

Vinyl/Allyl Ethers

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

Bond Method : 6.44E-020 atm-m3/mole (6.52E-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: 2.121E-023 atm-m3/mole (2.149E-018 Pa-m3/mole)

VP: 2.54E-020 mm Hg (source: MPBPVP)

WS: 1.09E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.68 (KowWin est)

Log Kaw used: -17.580 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.900

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5575

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6169 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7791 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1131

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1360

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): 3.49E-015 Pa (2.62E-017 mm Hg)

Log Koa (Koawin est ): 15.900

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

Mackay model : 8.59E+008

Octanol/air (Koa) model: 1.95E+003

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 = 29.4612 E-12 cm3/molecule-sec

Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.357 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 16.452099 E-17 cm3/molecule-sec

Half-Life = 0.070 Days (at 7E11 mol/cm3)

Half-Life = 1.672 Hrs

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 : 1.665E+004 L/kg (MCI method)

Log Koc: 4.221 (MCI method)

Koc : 0.4414 L/kg (Kow method)

Log Koc: -0.355 (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) = 0.3279 days (HL = 2.128 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 773)

Log BAF Arnot-Gobas method (upper trophic) = 2.895 (BAF = 784.4)

log Kow used: 4.80 (estimated)

Volatilization from Water:

Henry LC: 6.44E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.391E+016 hours (9.964E+014 days)

Half-Life from Model Lake : 2.609E+017 hours (1.087E+016 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.00185 1.4 1000

Water 3.74 4.32e+003 1000

Soil 88.9 8.64e+003 1000

Sediment 7.4 3.89e+004 0

Persistence Time: 7.89e+003 hr

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