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CAS Num: 004548-53-2
SMILES : Cc1cc(C)c(cc1N=Nc3cc(c2ccccc2c3O)S(O[Na])(=O)=O)S(O[Na])(=O)=O
CHEM : 1-Naphthalenesulfonic acid, 3-[(2,4-dimethyl-5-sulfophenyl)azo]-4-hyd
roxy-, disodium salt
MOL FOR: C18 H14 N2 O7 S2 Na2
MOL WT : 480.42
------------------------------ 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) = -0.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 859.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.88E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 3.84E-021 (Modified Grain method)
Subcooled liquid VP: 1.48E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.97E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1580
log Kow used: -0.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01084 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.00E-023 atm-m3/mole (4.06E-018 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: 1.152E-026 atm-m3/mole (1.168E-021 Pa-m3/mole)
VP: 2.88E-023 mm Hg (source: MPBPVP)
WS: 1.58E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.08 (KowWin est)
Log Kaw used: -20.786 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.706
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0755
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1254 (months )
Biowin4 (Primary Survey Model) : 3.1111 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3833
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2484
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): 1.97E-017 Pa (1.48E-019 mm Hg)
Log Koa (Koawin est ): 20.706
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E+011
Octanol/air (Koa) model: 1.25E+008
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 = 5.2531 E-12 cm3/molecule-sec
Half-Life = 2.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.434 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 : 6.868E+004 L/kg (MCI method)
Log Koc: 4.837 (MCI method)
Koc : 30.11 L/kg (Kow method)
Log Koc: 1.479 (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) = -1.4174 days (HL = 0.03825 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.998 (BCF = 9.948)
Log BAF Arnot-Gobas method (upper trophic) = 0.998 (BAF = 9.948)
log Kow used: 2.50 (estimated)
Volatilization from Water:
Henry LC: 4E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.208E+019 hours (1.337E+018 days)
Half-Life from Model Lake : 3.5E+020 hours (1.458E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0027 48.9 1000
Water 5.22 1.44e+003 1000
Soil 68.8 2.88e+003 1000
Sediment 25.9 1.3e+004 0
Persistence Time: 3.81e+003 hr