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CAS Number: 16712-64-4

SMILES : O=C(O)c(ccc(c1ccc2O)c2)c1

CHEM : 2-Naphthalenecarboxylic acid, 6-hydroxy-

MOL FOR: C11 H8 O3

MOL WT : 188.18

------------------------------ 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) = 2.57

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

Boiling Pt (deg C): 374.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.45E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.26E-005 (Modified Grain method)

Subcooled liquid VP: 8.09E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00108 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1218

log Kow used: 2.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1157.2 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols-acid

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

Bond Method : 1.10E-012 atm-m3/mole (1.12E-007 Pa-m3/mole)

Group Method: 3.88E-013 atm-m3/mole (3.93E-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: 1.108E-010 atm-m3/mole (1.123E-005 Pa-m3/mole)

VP: 5.45E-007 mm Hg (source: MPBPVP)

WS: 1.22E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.57 (KowWin est)

Log Kaw used: -10.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.917

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9506

Biowin2 (Non-Linear Model) : 0.9751

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9276 (weeks )

Biowin4 (Primary Survey Model) : 3.6237 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6428

Biowin6 (MITI Non-Linear Model): 0.6786

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6098

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00108 Pa (8.09E-006 mm Hg)

Log Koa (Koawin est ): 12.917

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

Mackay model : 0.00278

Octanol/air (Koa) model: 2.03

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0913

Mackay model : 0.182

Octanol/air (Koa) model: 0.994

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.2091 E-12 cm3/molecule-sec

Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.302 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.137 (Junge-Pankow, Mackay avg)

0.994 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 225.2 L/kg (MCI method)

Log Koc: 2.353 (MCI method)

Koc : 55.48 L/kg (Kow method)

Log Koc: 1.744 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8279 days (HL = 0.1486 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.363 (BCF = 23.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.363 (BAF = 23.05)

log Kow used: 2.57 (estimated)

Volatilization from Water:

Henry LC: 3.88E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.07E+009 hours (8.625E+007 days)

Half-Life from Model Lake : 2.258E+010 hours (9.409E+008 days)

Removal In Wastewater Treatment:

Total removal: 3.31 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.21 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 7.73e-006 10.6 1000

Water 17.6 360 1000

Soil 82.2 720 1000

Sediment 0.184 3.24e+003 0

Persistence Time: 765 hr

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