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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

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