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CAS Number: 6505-30-2
SMILES : OS(=O)(=O)c3cccc(c3)CN(H)(=C1C=C(C)C(=C(c4c(cc(cc4)N(Cc5cccc(c5)S(=O)
(=O)O[Na])CC)C)c2ccc(cc2)N(CC)CC)C=C1)CC
CHEM : C.I. ACID BLUE 104
MOL FOR: C43 H50 N3 O6 S2 Na1
MOL WT : 792.00
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1321.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-041 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-039 (Modified Grain method)
Subcooled liquid VP: 5.41E-038 mm Hg (25 deg C, Mod-Grain method)
: 7.21E-036 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007267
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.92e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-031 atm-m3/mole (1.50E-026 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: 1.434E-028 atm-m3/mole (1.453E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00727 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -29.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4224
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1975 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.1355 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.4417
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.8374
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): 7.21E-036 Pa (5.41E-038 mm Hg)
Log Koa (Koawin est ): 30.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.16E+029
Octanol/air (Koa) model: 7.21E+017
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 = 507.0508 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.188 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 758.335022 E-17 cm3/molecule-sec
Half-Life = 0.002 Days (at 7E11 mol/cm3)
Half-Life = 2.176 Min
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.079 (MCI method)
Koc : 30.63 L/kg (Kow method)
Log Koc: 1.486 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0937 days (HL = 0.8059 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.510 (BCF = 323.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.7)
log Kow used: 5.25 (estimated)
Volatilization from Water:
Henry LC: 1.48E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.113E+028 hours (4.639E+026 days)
Half-Life from Model Lake : 1.215E+029 hours (5.06E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.000151 0.0338 1000
Water 0.701 4.32e+003 1000
Soil 38.7 8.64e+003 1000
Sediment 60.6 3.89e+004 0
Persistence Time: 1.07e+004 hr