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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