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CAS Number: 5858-81-1
SMILES : c32c(c(c(C(=O)O([Na]))cc3cccc2)O)N=Nc1c(cc(C)cc1)S(=O)(=O)O([Na])
CHEM : 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(4-methyl-2-sulfophenyl)az
o]-, disodium salt
MOL FOR: C18 H12 N2 O6 S1 Na2
MOL WT : 430.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 791.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 348.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.19E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 4.25E-019 (Modified Grain method)
Subcooled liquid VP: 1.59E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.12E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.162e+005
log Kow used: -1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.032662 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-018 atm-m3/mole (1.99E-013 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.555E-026 atm-m3/mole (1.575E-021 Pa-m3/mole)
VP: 3.19E-021 mm Hg (source: MPBPVP)
WS: 1.16E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.90 (KowWin est)
Log Kaw used: -16.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.194
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4453
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2380 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0873
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3297
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): 2.12E-015 Pa (1.59E-017 mm Hg)
Log Koa (Koawin est ): 14.194
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E+009
Octanol/air (Koa) model: 38.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4790 E-12 cm3/molecule-sec
Half-Life = 0.932 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.181 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 693.7 L/kg (MCI method)
Log Koc: 2.841 (MCI method)
Koc : 0.5043 L/kg (Kow method)
Log Koc: -0.297 (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) = -0.8467 days (HL = 0.1423 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.727 (BCF = 53.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.727 (BAF = 53.39)
log Kow used: 3.63 (estimated)
Volatilization from Water:
Henry LC: 1.97E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.165E+014 hours (2.569E+013 days)
Half-Life from Model Lake : 6.726E+015 hours (2.802E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.303 22.4 1000
Water 14.7 900 1000
Soil 84.5 1.8e+003 1000
Sediment 0.562 8.1e+003 0
Persistence Time: 1.41e+003 hr