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CAS Number: 6417-83-0
SMILES : c12c(S(=O)(=O)O[Ca]6)c(N=Nc3c4ccccc4cc(C(=O)O6)c3O)ccc1cccc2
CHEM : 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(1-sulfo-2-naphthalenyl)az
o]-, calcium salt (1:1)
MOL FOR: C21 H12 N2 O6 S1 Ca1
MOL WT : 460.48
------------------------------ 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) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 777.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 342.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4E-018 (Modified Grain method)
Subcooled liquid VP: 4.27E-017 mm Hg (25 deg C, Mod-Grain method)
: 5.7E-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): 0.003684
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0020756 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.727E-018 atm-m3/mole (1.750E-013 Pa-m3/mole)
VP: 1.05E-020 mm Hg (source: MPBPVP)
WS: 0.00368 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4023
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9376 (months )
Biowin4 (Primary Survey Model) : 3.1703 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5490
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1329
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): 5.69E-015 Pa (4.27E-017 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E+008
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9948 E-12 cm3/molecule-sec
Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.701 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)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.606E+004 L/kg (MCI method)
Log Koc: 4.749 (MCI method)
Koc : 2.63E+004 L/kg (Kow method)
Log Koc: 4.420 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7893 days (HL = 0.1625 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.825 (BCF = 66.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.825 (BAF = 66.82)
log Kow used: 5.36 (estimated)
Volatilization from Water:
Henry LC: 1.73E-018 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.275E+014 hours (3.031E+013 days)
Half-Life from Model Lake : 7.937E+015 hours (3.307E+014 days)
Removal In Wastewater Treatment:
Total removal: 86.24 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.51 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 0.114 21.4 1000
Water 6.42 1.44e+003 1000
Soil 67.3 2.88e+003 1000
Sediment 26.2 1.3e+004 0
Persistence Time: 3.08e+003 hr