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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