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CAS Number: 4857-81-2

SMILES : CLc1ccccc1C(c3ccc(cc3)N(Cc2cccc(S(=O)(O([Na]))=O)c2)CC)=C5C=CC(C=C5)=

N(H)(Cc4cccc(S(=O)(O)=O)c4)CC

CHEM : Acid Green 9

MOL FOR: C37 H36 CL1 N2 O6 S2 Na1

MOL WT : 727.27

------------------------------ 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) = -0.36

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

Boiling Pt (deg C): 1260.38 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.57E-039 (Modified Grain method)

VP (Pa, 25 deg C) : 2.09E-037 (Modified Grain method)

Subcooled liquid VP: 8.04E-036 mm Hg (25 deg C, Mod-Grain method)

: 1.07E-033 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.4682

log Kow used: -0.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.6175e-006 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 : 2.27E-030 atm-m3/mole (2.30E-025 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: 2.044E-030 atm-m3/mole (2.071E-025 Pa-m3/mole)

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

WS: 0.468 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.36 (KowWin est)

Log Kaw used: -28.032 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.672

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4234

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4636 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4201 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.2853

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.7752

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): 1.07E-033 Pa (8.04E-036 mm Hg)

Log Koa (Koawin est ): 27.672

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

Mackay model : 2.8E+027

Octanol/air (Koa) model: 1.15E+015

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 = 412.1550 E-12 cm3/molecule-sec

Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.685 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec

Half-Life = 0.010 Days (at 7E11 mol/cm3)

Half-Life = 14.127 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 : 3.735E+009 L/kg (MCI method)

Log Koc: 9.572 (MCI method)

Koc : 4.579 L/kg (Kow method)

Log Koc: 0.661 (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) = 0.2289 days (HL = 1.694 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.445 (BCF = 278.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279)

log Kow used: 3.64 (estimated)

Volatilization from Water:

Henry LC: 2.27E-030 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.956E+026 hours (2.898E+025 days)

Half-Life from Model Lake : 7.588E+027 hours (3.162E+026 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.000756 0.171 1000

Water 0.7 4.32e+003 1000

Soil 38.8 8.64e+003 1000

Sediment 60.5 3.89e+004 0

Persistence Time: 1.08e+004 hr

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