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CAS Number: 3468-63-1
SMILES : N(=O)(=O)c(c(N=Nc(c(c(ccc1)cc2)c1)c2O)ccc3N(=O)(=O))c3
CHEM : 2-Naphthalenol, 1- (2,4-dinitrophenyl)azo -
MOL FOR: C16 H10 N4 O5
MOL WT : 338.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 517.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.32E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-009 (Modified Grain method)
Subcooled liquid VP: 1.16E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.54E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1336
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.96764 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-015 atm-m3/mole (2.36E-010 Pa-m3/mole)
Group Method: 9.09E-015 atm-m3/mole (9.21E-010 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.105E-011 atm-m3/mole (3.146E-006 Pa-m3/mole)
VP: 9.32E-012 mm Hg (source: MPBPVP)
WS: 0.134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.72 (KowWin est)
Log Kaw used: -13.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.741
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1496
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8685 (months )
Biowin4 (Primary Survey Model) : 3.1298 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5771
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3702
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): 1.55E-007 Pa (1.16E-009 mm Hg)
Log Koa (Koawin est ): 18.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 19.4
Octanol/air (Koa) model: 1.35E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5233 E-12 cm3/molecule-sec
Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.325 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.311E+005 L/kg (MCI method)
Log Koc: 5.117 (MCI method)
Koc : 1.334E+005 L/kg (Kow method)
Log Koc: 5.125 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0831 days (HL = 1.211 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.658 (BCF = 455.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.675 (BAF = 473.5)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 9.09E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.185E+011 hours (4.936E+009 days)
Half-Life from Model Lake : 1.292E+012 hours (5.385E+010 days)
Removal In Wastewater Treatment:
Total removal: 90.50 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.74 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 3.22e-005 14.6 1000
Water 4.05 1.44e+003 1000
Soil 61.2 2.88e+003 1000
Sediment 34.7 1.3e+004 0
Persistence Time: 4.29e+003 hr