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CAS Num: 002353-45-9
SMILES : OS(=O)(=O)c3cc(ccc3)CN(H)(=C1C=CC(=C(c4c(cc(cc4)O)S(=O)(=O)O[Na])c5cc
cc(c5)N(Cc2cc(ccc2)S(=O)(=O)O[Na])CC)C=C1)CC
CHEM : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a
mino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,
MOL FOR: C37 H36 N2 O10 S3 Na2
MOL WT : 810.87
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -3.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1371.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.7E-043 (Modified Grain method)
VP (Pa, 25 deg C) : 2.26E-041 (Modified Grain method)
Subcooled liquid VP: 8.69E-040 mm Hg (25 deg C, Mod-Grain method)
: 1.16E-037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 136.4
log Kow used: -3.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0001422 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-040 atm-m3/mole (1.51E-035 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: 7.822E-033 atm-m3/mole (7.926E-028 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.22 (KowWin est)
Log Kaw used: -38.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3783
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7326 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5578 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.3966
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.5736
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): 1.16E-037 Pa (8.69E-040 mm Hg)
Log Koa (Koawin est ): 34.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59E+031
Octanol/air (Koa) model: 2.43E+022
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 = 417.7043 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.437 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.127 Min
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.313 (MCI method)
Koc : 0.1761 L/kg (Kow method)
Log Koc: -0.754 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6581 days (HL = 0.02197 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.386 (BCF = 2.433)
Log BAF Arnot-Gobas method (upper trophic) = 0.386 (BAF = 2.433)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 1.49E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.119E+037 hours (4.662E+035 days)
Half-Life from Model Lake : 1.221E+038 hours (5.086E+036 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 0.000752 0.17 1000
Water 0.7 4.32e+003 1000
Soil 38.8 8.64e+003 1000
Sediment 60.5 3.89e+004 0
Persistence Time: 1.08e+004 hr