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CAS Number: 1141-38-4

SMILES : O=C(c1ccc2cc(ccc2c1)C(=O)O)O

CHEM : 2,6-Naphthalenedicarboxylic acid

MOL FOR: C12 H8 O4

MOL WT : 216.19

------------------------------ 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) = 2.93

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

Boiling Pt (deg C): 422.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 176.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 8.53E-006 (Modified Grain method)

Subcooled liquid VP: 2.38E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000317 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 113

log Kow used: 2.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33.317 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.13E-013 atm-m3/mole (2.16E-008 Pa-m3/mole)

Group Method: 2.68E-014 atm-m3/mole (2.72E-009 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: 1.611E-010 atm-m3/mole (1.632E-005 Pa-m3/mole)

VP: 6.4E-008 mm Hg (source: MPBPVP)

WS: 113 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.93 (KowWin est)

Log Kaw used: -11.060 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.990

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9983

Biowin2 (Non-Linear Model) : 0.9917

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8971 (weeks )

Biowin4 (Primary Survey Model) : 3.5513 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8722

Biowin6 (MITI Non-Linear Model): 0.8693

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7947

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): 0.000317 Pa (2.38E-006 mm Hg)

Log Koa (Koawin est ): 13.990

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

Mackay model : 0.00945

Octanol/air (Koa) model: 24

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.255

Mackay model : 0.431

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.2219 E-12 cm3/molecule-sec

Half-Life = 3.320 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 39.837 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.343 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 839.4 L/kg (MCI method)

Log Koc: 2.924 (MCI method)

Koc : 59.76 L/kg (Kow method)

Log Koc: 1.776 (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) = -0.3159 days (HL = 0.4832 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.792 (BCF = 61.97)

Log BAF Arnot-Gobas method (upper trophic) = 1.792 (BAF = 61.97)

log Kow used: 2.93 (estimated)

Volatilization from Water:

Henry LC: 2.68E-014 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.212E+010 hours (1.338E+009 days)

Half-Life from Model Lake : 3.504E+011 hours (1.46E+010 days)

Removal In Wastewater Treatment:

Total removal: 5.14 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 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 6.78e-007 79.7 1000

Water 16.4 360 1000

Soil 83.1 720 1000

Sediment 0.497 3.24e+003 0

Persistence Time: 781 hr

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