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CAS Number: 85-86-9
SMILES : Oc(ccc(c1ccc2)c2)c1N=Nc(ccc(N=Nc(cccc3)c3)c4)c4
CHEM : 2-Naphthalenol, 1- 4-(phenylazo)phenyl azo -
MOL FOR: C22 H16 N4 O1
MOL WT : 352.40
------------------------------ 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) = 7.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 520.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11E-009 (Modified Grain method)
MP (exp database): 195 deg C
Subcooled liquid VP: 9.68E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-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): 0.002593
log Kow used: 7.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01277 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.08E-013 atm-m3/mole (4.13E-008 Pa-m3/mole)
Group Method: 3.79E-013 atm-m3/mole (3.84E-008 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: 2.825E-009 atm-m3/mole (2.863E-004 Pa-m3/mole)
VP: 1.58E-011 mm Hg (source: MPBPVP)
WS: 0.00259 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.63 (KowWin est)
Log Kaw used: -10.778 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3400
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8981 (months )
Biowin4 (Primary Survey Model) : 3.2783 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2405
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2965
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): 1.29E-007 Pa (9.68E-010 mm Hg)
Log Koa (Koawin est ): 18.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 23.2
Octanol/air (Koa) model: 6.28E+005
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 = 18.3973 E-12 cm3/molecule-sec
Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.977 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 : 1.373E+006 L/kg (MCI method)
Log Koc: 6.138 (MCI method)
Koc : 1.494E+006 L/kg (Kow method)
Log Koc: 6.174 (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) = 1.2433 days (HL = 17.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.817 (BCF = 656.9)
Log BAF Arnot-Gobas method (upper trophic) = 5.094 (BAF = 1.241e+005)
log Kow used: 7.63 (estimated)
Volatilization from Water:
Henry LC: 3.79E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.9E+009 hours (1.208E+008 days)
Half-Life from Model Lake : 3.164E+010 hours (1.318E+009 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.000729 14 1000
Water 2.28 1.44e+003 1000
Soil 49.5 2.88e+003 1000
Sediment 48.3 1.3e+004 0
Persistence Time: 5.3e+003 hr