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CAS Number: 83-56-7

SMILES : Oc(c(c(c(O)cc1)cc2)c1)c2

CHEM : 1,5-Naphthalenediol

MOL FOR: C10 H8 O2

MOL WT : 160.17

------------------------------ 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) = 2.21

Log Kow (Exper. database match) = 1.94

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 325.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.68E-005 (Modified Grain method)

MP (exp database): 262 dec deg C

Subcooled liquid VP: 4.95E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0066 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5725

log Kow used: 1.94 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 165 mg/L (20 deg C)

Exper. Ref: KORENMAN,YI ET AL. (1980)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7989.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.69E-012 atm-m3/mole (5.77E-007 Pa-m3/mole)

Group Method: 5.60E-012 atm-m3/mole (5.68E-007 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: 4.638E-012 atm-m3/mole (4.700E-007 Pa-m3/mole)

VP: 1.26E-007 mm Hg (source: MPBPVP)

WS: 5.73E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.94 (exp database)

Log Kaw used: -9.633 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.573

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9029

Biowin2 (Non-Linear Model) : 0.9277

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9580 (weeks )

Biowin4 (Primary Survey Model) : 3.6960 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4134

Biowin6 (MITI Non-Linear Model): 0.4012

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4249

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): 0.0066 Pa (4.95E-005 mm Hg)

Log Koa (Koawin est ): 11.573

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000455

Octanol/air (Koa) model: 0.0918

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0162

Mackay model : 0.0351

Octanol/air (Koa) model: 0.88

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0256 (Junge-Pankow, Mackay avg)

0.88 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2653 L/kg (MCI method)

Log Koc: 3.424 (MCI method)

Koc : 214.7 L/kg (Kow method)

Log Koc: 2.332 (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 = 0.947 (BCF = 8.851 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4225 days (HL = 0.0378 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.704 (BCF = 5.057)

Log BAF Arnot-Gobas method (upper trophic) = 0.704 (BAF = 5.057)

log Kow used: 1.94 (expkow database)

Volatilization from Water:

Henry LC: 5.6E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.323E+008 hours (5.513E+006 days)

Half-Life from Model Lake : 1.443E+009 hours (6.014E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.19 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.10 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 0.000195 1.28 1000

Water 15.9 360 1000

Soil 82.8 720 1000

Sediment 1.35 3.24e+003 0

Persistence Time: 791 hr

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