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CAS Number: 5850-80-6
SMILES : c12c(N=Nc3cc(C(=O)O([Na]))c(CL)cc3S(=O)(=O)O[Ca])c(O)ccc1cccc2
CHEM : Benzoic acid, 2-chloro-5-[(2-hydroxy-1-naphthalenyl)azo]-4-sulfo-, ca
lcium sodium salt (2:1:2)
MOL FOR: C17 H10 CL1 N2 O6 S1 Na1 Ca1
MOL WT : 468.86
------------------------------ 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) = 0.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 841.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.88E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-020 (Modified Grain method)
Subcooled liquid VP: 5.07E-019 mm Hg (25 deg C, Mod-Grain method)
: 6.75E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 383
log Kow used: 0.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.63316 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
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: 1.591E-025 atm-m3/mole (1.613E-020 Pa-m3/mole)
VP: 9.88E-023 mm Hg (source: MPBPVP)
WS: 383 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) : 0.4032
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8489 (months )
Biowin4 (Primary Survey Model) : 3.0323 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1501
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0167
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): 6.76E-017 Pa (5.07E-019 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.44E+010
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 = 17.6233 E-12 cm3/molecule-sec
Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.283 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 : 6846 L/kg (MCI method)
Log Koc: 3.835 (MCI method)
Koc : 20.57 L/kg (Kow method)
Log Koc: 1.313 (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) = -0.4639 days (HL = 0.3436 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.147 (BCF = 140.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.147 (BAF = 140.2)
log Kow used: 4.53 (estimated)
Volatilization from Water:
Henry LC: 1.59E-025 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.966E+021 hours (3.319E+020 days)
Half-Life from Model Lake : 8.69E+022 hours (3.621E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 4.06e-006 14.6 1000
Water 8.18 1.44e+003 1000
Soil 87.6 2.88e+003 1000
Sediment 4.21 1.3e+004 0
Persistence Time: 2.98e+003 hr