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CAS Number: 70209-99-3
SMILES : C=C(C(=O)Nc3ccc(c(c3)S(=O)(=O)O([Na]))Nc4cc(c(c2c4C(=O)c1c(cccc1)C2(=
O))N)S(=O)(=O)O([Na]))Br
CHEM : 2-Anthracenesulfonic acid, 1-amino-4-[[4-[(2-bromo-1-oxo-2-propenyl)a
mino]-2-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo
MOL FOR: C23 H14 Br1 N3 O9 S2 Na2
MOL WT : 666.39
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1106.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 2.02E-026 (Modified Grain method)
Subcooled liquid VP: 7.76E-025 mm Hg (25 deg C, Mod-Grain method)
: 1.04E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.889
log Kow used: -1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00080806 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Vinyl/Allyl Halides
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-036 atm-m3/mole (5.88E-031 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: 3.427E-029 atm-m3/mole (3.472E-024 Pa-m3/mole)
VP: 1.52E-028 mm Hg (source: MPBPVP)
WS: 3.89 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.45 (KowWin est)
Log Kaw used: -33.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.175
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2862
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7680 (months )
Biowin4 (Primary Survey Model) : 2.9726 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8737
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3763
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): 1.03E-022 Pa (7.76E-025 mm Hg)
Log Koa (Koawin est ): 32.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.9E+016
Octanol/air (Koa) model: 3.67E+019
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 = 76.4842 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.678 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec
Half-Life = 46.775 Days (at 7E11 mol/cm3)
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 : 2803 L/kg (MCI method)
Log Koc: 3.448 (MCI method)
Koc : 2.933 L/kg (Kow method)
Log Koc: 0.467 (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) = -3.2525 days (HL = 0.0005592 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.069 (BCF = 1.173)
Log BAF Arnot-Gobas method (upper trophic) = 0.069 (BAF = 1.173)
log Kow used: 1.13 (estimated)
Volatilization from Water:
Henry LC: 5.8E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.606E+032 hours (1.086E+031 days)
Half-Life from Model Lake : 2.843E+033 hours (1.184E+032 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.92e-011 3.35 1000
Water 8.7 1.44e+003 1000
Soil 89.6 2.88e+003 1000
Sediment 1.74 1.3e+004 0
Persistence Time: 2.89e+003 hr