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CAS Number: 129-17-9
SMILES : C1(=C(c3ccc(N(CC)CC)cc3)c2c(S(=O)(=O)O([Na]))ccc(S(=O)(=O)O)c2)C=CC(=
N(CC)(CC))C=C1
CHEM : Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methyl
ene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydrox
MOL FOR: C27 H32 N2 O6 S2 Na1
MOL WT : 567.68
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) = -5.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1096.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.59E-034 (Modified Grain method)
VP (Pa, 25 deg C) : 1.15E-031 (Modified Grain method)
Subcooled liquid VP: 4.4E-030 mm Hg (25 deg C, Mod-Grain method)
: 5.87E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.458e+004
log Kow used: -5.34 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3e+004 mg/L ( deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18286 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 : 1.31E-026 atm-m3/mole (1.33E-021 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: 7.898E-036 atm-m3/mole (8.002E-031 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 9.46E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.34 (KowWin est)
Log Kaw used: -24.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1650
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0229 (months )
Biowin4 (Primary Survey Model) : 2.8157 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6795
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6066
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): 5.87E-028 Pa (4.4E-030 mm Hg)
Log Koa (Koawin est ): 18.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11E+021
Octanol/air (Koa) model: 2.09E+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 = 409.2121 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.819 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 : 5.522E+006 L/kg (MCI method)
Log Koc: 6.742 (MCI method)
Koc : 0.008058 L/kg (Kow method)
Log Koc: -2.094 (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) = -1.6000 days (HL = 0.02512 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8954)
log Kow used: -1.34 (estimated)
Volatilization from Water:
Henry LC: 1.31E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.065E+023 hours (4.437E+021 days)
Half-Life from Model Lake : 1.162E+024 hours (4.84E+022 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 0.00175 0.171 1000
Water 1.44 1.44e+003 1000
Soil 29.9 2.88e+003 1000
Sediment 68.6 1.3e+004 0
Persistence Time: 4.65e+003 hr