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CAS Num: 000915-67-3
SMILES : [Na]Oc4c(N=Nc1ccc(c2ccccc12)S(O[Na])(=O)=O)c3ccc(cc3cc4S(O[Na])(=O)=O
)S(O[Na])(=O)=O
CHEM : 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(4-sulfo-1-naphthalenyl)
azo]-, trisodium salt
MOL FOR: C20 H10 N2 O10 S3 Na4
MOL WT : 626.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -5.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 981.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.82E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 7.76E-023 (Modified Grain method)
Subcooled liquid VP: 2.98E-021 mm Hg (25 deg C, Mod-Grain method)
: 3.98E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.382e+004
log Kow used: -5.13 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6e+004 mg/L (25 deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1689e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-030 atm-m3/mole (2.72E-025 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: 6.499E-030 atm-m3/mole (6.585E-025 Pa-m3/mole)
VP: 5.82E-025 mm Hg (source: MPBPVP)
WS: 7.38E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.13 (KowWin est)
Log Kaw used: -27.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.830
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3062
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1918 (months )
Biowin4 (Primary Survey Model) : 3.1225 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7230
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1680
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): 3.97E-019 Pa (2.98E-021 mm Hg)
Log Koa (Koawin est ): 22.830
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E+012
Octanol/air (Koa) model: 1.66E+010
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 = 1.7983 E-12 cm3/molecule-sec
Half-Life = 5.948 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 71.376 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.941E+006 L/kg (MCI method)
Log Koc: 6.288 (MCI method)
Koc : 0.04846 L/kg (Kow method)
Log Koc: -1.315 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1828 days (HL = 0.06564 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.585 (BCF = 3.85)
Log BAF Arnot-Gobas method (upper trophic) = 0.585 (BAF = 3.85)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 2.68E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.468E+026 hours (2.278E+025 days)
Half-Life from Model Lake : 5.965E+027 hours (2.485E+026 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 5.75e-009 143 1000
Water 1.38 1.44e+003 1000
Soil 43.6 2.88e+003 1000
Sediment 55 1.3e+004 0
Persistence Time: 6.03e+003 hr