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CAS Number: 3486-30-4
SMILES : O([Na])S(=O)(=O)c3cc(ccc3C(=C4C=CC(=N(H)(Cc2ccccc2)CC)C=C4)c5ccc(cc5)
N(Cc1ccccc1)CC)S(=O)(=O)O
CHEM : Benzenemethanaminium, N-[4-[(2,4-disulfophenyl)[4-[ethyl(phenylmethyl
)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylide
MOL FOR: C37 H37 N2 O6 S2 Na1
MOL WT : 692.83
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) = -1.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1241.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.19E-038 (Modified Grain method)
VP (Pa, 25 deg C) : 5.59E-036 (Modified Grain method)
MP (exp database): 290 dec deg C
Subcooled liquid VP: 3.68E-035 mm Hg (25 deg C, Mod-Grain method)
: 4.9E-033 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.822
log Kow used: -1.00 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+004 mg/L ( deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5698e-005 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 : 3.06E-030 atm-m3/mole (3.10E-025 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: 3.230E-031 atm-m3/mole (3.273E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.00 (KowWin est)
Log Kaw used: -27.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.903
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0316
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7903 (months )
Biowin4 (Primary Survey Model) : 2.6449 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.1807
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0320
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): 4.91E-033 Pa (3.68E-035 mm Hg)
Log Koa (Koawin est ): 26.903
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E+026
Octanol/air (Koa) model: 1.96E+014
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 = 418.5677 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.399 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
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 : 2.328E+009 L/kg (MCI method)
Log Koc: 9.367 (MCI method)
Koc : 2.027 L/kg (Kow method)
Log Koc: 0.307 (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) = -1.1987 days (HL = 0.06328 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.318 (BCF = 20.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.318 (BAF = 20.81)
log Kow used: 2.99 (estimated)
Volatilization from Water:
Henry LC: 3.06E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.036E+026 hours (2.098E+025 days)
Half-Life from Model Lake : 5.494E+027 hours (2.289E+026 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 0.0017 0.17 1000
Water 1.3 1.44e+003 1000
Soil 29.3 2.88e+003 1000
Sediment 69.4 1.3e+004 0
Persistence Time: 4.75e+003 hr