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CAS Number: 4368-56-3

SMILES : c12C(=O)c3c(N)c(S(=O)(=O)O([Na]))cc(NC4CCCCC4)c3C(=O)c1cccc2

CHEM : 2-Anthracenesulfonic acid, 1-amino-4-(cyclohexylamino)-9,10-dihydro-9

,10-dioxo-, monosodium salt

MOL FOR: C20 H19 N2 O5 S1 Na1

MOL WT : 422.43

------------------------------ 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) = 1.03

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

Boiling Pt (deg C): 837.51 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 5.94E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 7.92E-019 (Modified Grain method)

Subcooled liquid VP: 3.05E-017 mm Hg (25 deg C, Mod-Grain method)

: 4.06E-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): 22.64

log Kow used: 1.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.047736 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

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

Bond Method : 7.43E-022 atm-m3/mole (7.53E-017 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: 1.458E-022 atm-m3/mole (1.478E-017 Pa-m3/mole)

VP: 5.94E-021 mm Hg (source: MPBPVP)

WS: 22.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.03 (KowWin est)

Log Kaw used: -19.517 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.547

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1207

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1416 (months )

Biowin4 (Primary Survey Model) : 3.0304 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3848

Biowin6 (MITI Non-Linear Model): 0.0006

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.9179

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): 4.07E-015 Pa (3.05E-017 mm Hg)

Log Koa (Koawin est ): 20.547

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

Mackay model : 7.38E+008

Octanol/air (Koa) model: 8.65E+007

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 = 40.8514 E-12 cm3/molecule-sec

Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.142 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 102.4 L/kg (MCI method)

Log Koc: 2.010 (MCI method)

Koc : 66.22 L/kg (Kow method)

Log Koc: 1.821 (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) = -1.9407 days (HL = 0.01146 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.691 (BCF = 4.91)

Log BAF Arnot-Gobas method (upper trophic) = 0.691 (BAF = 4.91)

log Kow used: 2.82 (estimated)

Volatilization from Water:

Henry LC: 7.43E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.62E+018 hours (6.748E+016 days)

Half-Life from Model Lake : 1.767E+019 hours (7.362E+017 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 0.000412 6.28 1000

Water 16 1.44e+003 1000

Soil 83.9 2.88e+003 1000

Sediment 0.114 1.3e+004 0

Persistence Time: 2.28e+003 hr

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