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CAS Number: 68391-32-2
SMILES : c(cc(ccc1O)c2c1N=Nc(ccc3N)cc3N(=O)(=O))c(c2)N(CL)(C)(C)C
CHEM : 2-Naphthalenaminium, 8-[(4-amino-3-nitrophenyl)azo]-7-hydroxy-N,N,N-t
rimethyl-, chloride
MOL FOR: C19 H20 CL1 N5 O3
MOL WT : 401.86
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 716.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96E-016 (Modified Grain method)
Subcooled liquid VP: 2.58E-015 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 116
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.38053 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Phenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.87E-025 atm-m3/mole (8.99E-020 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: 6.701E-021 atm-m3/mole (6.789E-016 Pa-m3/mole)
VP: 1.47E-018 mm Hg (source: MPBPVP)
WS: 116 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -22.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.261
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1086
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7626 (months )
Biowin4 (Primary Survey Model) : 3.0381 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7526
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0149
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): 3.44E-013 Pa (2.58E-015 mm Hg)
Log Koa (Koawin est ): 24.261
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.72E+006
Octanol/air (Koa) model: 4.48E+011
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 = 12.9810 E-12 cm3/molecule-sec
Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.888 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 : 8.757E+004 L/kg (MCI method)
Log Koc: 4.942 (MCI method)
Koc : 459 L/kg (Kow method)
Log Koc: 2.662 (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) = -1.0754 days (HL = 0.08406 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.753 (BCF = 5.665)
Log BAF Arnot-Gobas method (upper trophic) = 0.753 (BAF = 5.665)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 8.87E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.323E+021 hours (5.513E+019 days)
Half-Life from Model Lake : 1.443E+022 hours (6.015E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 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 2.59e-009 19.8 1000
Water 4.75 1.44e+003 1000
Soil 65.9 2.88e+003 1000
Sediment 29.4 1.3e+004 0
Persistence Time: 3.99e+003 hr