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CAS Number: 6535-42-8
SMILES : O(c(ccc(N=Nc(c(c(c(O)c1)ccc2)c2)c1)c3)c3)CC
CHEM : 1-Naphthalenol, 4- (4-ethoxyphenyl)azo -
MOL FOR: C18 H16 N2 O2
MOL WT : 292.34
------------------------------ 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) = 5.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-007 (Modified Grain method)
Subcooled liquid VP: 1.37E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.82E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4876
log Kow used: 5.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.7065 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-011 atm-m3/mole (1.19E-006 Pa-m3/mole)
Group Method: 1.44E-010 atm-m3/mole (1.46E-005 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: 3.597E-009 atm-m3/mole (3.645E-004 Pa-m3/mole)
VP: 4.56E-009 mm Hg (source: MPBPVP)
WS: 0.488 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.38 (KowWin est)
Log Kaw used: -9.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6143
Biowin2 (Non-Linear Model) : 0.0020
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2510 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1880
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0869
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): 1.83E-005 Pa (1.37E-007 mm Hg)
Log Koa (Koawin est ): 14.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.164
Octanol/air (Koa) model: 123
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.856
Mackay model : 0.929
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.2123 E-12 cm3/molecule-sec
Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.985 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.893 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.218E+004 L/kg (MCI method)
Log Koc: 4.794 (MCI method)
Koc : 3.587E+004 L/kg (Kow method)
Log Koc: 4.555 (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) = 0.6059 days (HL = 4.036 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.166 (BCF = 1467)
Log BAF Arnot-Gobas method (upper trophic) = 3.240 (BAF = 1736)
log Kow used: 5.38 (estimated)
Volatilization from Water:
Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.952E+006 hours (2.897E+005 days)
Half-Life from Model Lake : 7.584E+007 hours (3.16E+006 days)
Removal In Wastewater Treatment:
Total removal: 86.57 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 85.83 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 0.00672 7.97 1000
Water 7.3 900 1000
Soil 68.2 1.8e+003 1000
Sediment 24.5 8.1e+003 0
Persistence Time: 2.36e+003 hr