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CAS Number: 547-57-9
SMILES : c1cc(S(=O)(=O)O)ccc1N=Nc2ccc(O)cc2O
CHEM : Acid Orange 6 (non-salt form)
MOL FOR: C12 H10 N2 O5 S1
MOL WT : 294.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-010 (Modified Grain method)
Subcooled liquid VP: 1.36E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.81E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4773
log Kow used: 0.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (19 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.44E-020 atm-m3/mole (7.54E-015 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: 1.055E-016 atm-m3/mole (1.069E-011 Pa-m3/mole)
VP: 1.3E-012 mm Hg (source: MPBPVP)
WS: 4.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.69 (KowWin est)
Log Kaw used: -17.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.207
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3735
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5035 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0011
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0473
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): 1.81E-008 Pa (1.36E-010 mm Hg)
Log Koa (Koawin est ): 18.207
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 165
Octanol/air (Koa) model: 3.95E+005
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 = 200.4200 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 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 : 434.5 L/kg (MCI method)
Log Koc: 2.638 (MCI method)
Koc : 117.9 L/kg (Kow method)
Log Koc: 2.071 (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) = -1.9904 days (HL = 0.01022 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.017 (BCF = 1.041)
Log BAF Arnot-Gobas method (upper trophic) = 0.017 (BAF = 1.041)
log Kow used: 0.69 (estimated)
Volatilization from Water:
Henry LC: 7.44E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.35E+016 hours (5.625E+014 days)
Half-Life from Model Lake : 1.473E+017 hours (6.136E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 5.24e-009 1.28 1000
Water 12.7 900 1000
Soil 86.9 1.8e+003 1000
Sediment 0.307 8.1e+003 0
Persistence Time: 1.78e+003 hr