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CAS Number: 3118-97-6
SMILES : Oc(ccc(c1ccc2)c2)c1N=Nc(c(cc(c3)C)C)c3
CHEM : 2-Naphthalenol, 1- (2,4-dimethylphenyl)azo -
MOL FOR: C18 H16 N2 O1
MOL WT : 276.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.35E-006 (Modified Grain method)
MP (exp database): 166 deg C
Subcooled liquid VP: 2.87E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.83E-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): 0.05445
log Kow used: 6.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.43487 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-010 atm-m3/mole (1.84E-005 Pa-m3/mole)
Group Method: 1.51E-010 atm-m3/mole (1.53E-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: 6.745E-008 atm-m3/mole (6.834E-003 Pa-m3/mole)
VP: 1.01E-008 mm Hg (source: MPBPVP)
WS: 0.0544 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.60 (KowWin est)
Log Kaw used: -8.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5993
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1948 (months )
Biowin4 (Primary Survey Model) : 3.2989 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0653
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6856
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): 3.83E-005 Pa (2.87E-007 mm Hg)
Log Koa (Koawin est ): 14.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0784
Octanol/air (Koa) model: 131
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.739
Mackay model : 0.862
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.0554 E-12 cm3/molecule-sec
Half-Life = 0.464 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.567 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.801 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.399E+005 L/kg (MCI method)
Log Koc: 5.146 (MCI method)
Koc : 1.492E+005 L/kg (Kow method)
Log Koc: 5.174 (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) = 0.7382 days (HL = 5.473 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.070 (BCF = 1176)
Log BAF Arnot-Gobas method (upper trophic) = 3.840 (BAF = 6925)
log Kow used: 6.60 (estimated)
Volatilization from Water:
Henry LC: 1.51E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.446E+006 hours (2.686E+005 days)
Half-Life from Model Lake : 7.032E+007 hours (2.93E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.56 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.78 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 0.00242 11.1 1000
Water 4.24 1.44e+003 1000
Soil 62.1 2.88e+003 1000
Sediment 33.6 1.3e+004 0
Persistence Time: 4.19e+003 hr