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CAS Number: 8004-92-0
SMILES : O=S(=O)(c3cc4nc(ccc4cc3)C1C(=O)c2ccccc2C1(=O))O
CHEM : C.I. ACID YELLOW 3
MOL FOR: C18 H11 N1 O5 S1
MOL WT : 353.35
------------------------------ 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) = 1.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.67E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.23E-013 (Modified Grain method)
Subcooled liquid VP: 4.88E-013 mm Hg (25 deg C, Mod-Grain method)
: 6.51E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 740.4
log Kow used: 1.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Ketones -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.86E-020 atm-m3/mole (2.90E-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: 1.049E-018 atm-m3/mole (1.063E-013 Pa-m3/mole)
VP: 1.67E-015 mm Hg (source: MPBPVP)
WS: 740 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.06 (KowWin est)
Log Kaw used: -17.932 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4239
Biowin2 (Non-Linear Model) : 0.0334
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4407 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2466 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0173
Biowin6 (MITI Non-Linear Model): 0.0182
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2648
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): 6.51E-011 Pa (4.88E-013 mm Hg)
Log Koa (Koawin est ): 18.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.61E+004
Octanol/air (Koa) model: 2.41E+006
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 = 5.7780 E-12 cm3/molecule-sec
Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.214 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 : 334.2 L/kg (MCI method)
Log Koc: 2.524 (MCI method)
Koc : 79.91 L/kg (Kow method)
Log Koc: 1.903 (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) = -1.4272 days (HL = 0.03739 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.202 (BCF = 1.592)
Log BAF Arnot-Gobas method (upper trophic) = 0.202 (BAF = 1.592)
log Kow used: 1.06 (estimated)
Volatilization from Water:
Henry LC: 2.86E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.848E+016 hours (1.603E+015 days)
Half-Life from Model Lake : 4.198E+017 hours (1.749E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 6.85e-007 44.4 1000
Water 13.2 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.247 8.1e+003 0
Persistence Time: 1.76e+003 hr