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CAS Num: 006358-53-8
SMILES : Oc1c(c2c(cccc2)cc1)N=Nc3c(cccc3OC)OC
CHEM : 2-Naphthalenol, 1-[(2,5-dimethoxyphenyl)azo]-
MOL FOR: C18 H16 N2 O3
MOL WT : 308.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 453.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.97E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.96E-007 (Modified Grain method)
MP (exp database): 156 deg C
Subcooled liquid VP: 6.48E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.64E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2225
log Kow used: 5.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2075 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-013 atm-m3/mole (5.30E-008 Pa-m3/mole)
Group Method: 8.68E-011 atm-m3/mole (8.79E-006 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: 5.416E-009 atm-m3/mole (5.487E-004 Pa-m3/mole)
VP: 2.97E-009 mm Hg (source: MPBPVP)
WS: 0.223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.67 (KowWin est)
Log Kaw used: -10.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.340
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7386
Biowin2 (Non-Linear Model) : 0.0150
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1576 (months )
Biowin4 (Primary Survey Model) : 3.5440 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2784
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2548
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): 8.64E-006 Pa (6.48E-008 mm Hg)
Log Koa (Koawin est ): 16.340
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.347
Octanol/air (Koa) model: 5.37E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.926
Mackay model : 0.965
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.1576 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.134 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.946 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.277E+004 L/kg (MCI method)
Log Koc: 4.357 (MCI method)
Koc : 5.903E+004 L/kg (Kow method)
Log Koc: 4.771 (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 v3.00):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5391 days (HL = 3.46 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.098 (BCF = 1253)
Log BAF Arnot-Gobas method (upper trophic) = 3.201 (BAF = 1589)
log Kow used: 5.67 (estimated)
Volatilization from Water:
Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.184E+007 hours (4.935E+005 days)
Half-Life from Model Lake : 1.292E+008 hours (5.384E+006 days)
Removal In Wastewater Treatment:
Total removal: 90.08 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.33 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 0.00331 2.27 1000
Water 7.29 1.44e+003 1000
Soil 80.3 2.88e+003 1000
Sediment 12.4 1.3e+004 0
Persistence Time: 3.12e+003 hr