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CAS Num: 003536-49-0
SMILES : C1(=C(c3ccc(N(CC)CC)cc3)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=CC(=N(CC)
(CC))C=C1
CHEM : Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophe
nyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethy
MOL FOR: C27 H33 N2 O7 S2
MOL WT : 561.69
------------------------------ 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) = -1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 930.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.81E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 5.08E-027 (Modified Grain method)
Subcooled liquid VP: 1.95E-025 mm Hg (25 deg C, Mod-Grain method)
: 2.61E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 389.9
log Kow used: -1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8984e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-030 atm-m3/mole (1.38E-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: 7.222E-032 atm-m3/mole (7.318E-027 Pa-m3/mole)
VP: 3.81E-029 mm Hg (source: MPBPVP)
WS: 390 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.82 (KowWin est)
Log Kaw used: -28.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0569
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0439 (months )
Biowin4 (Primary Survey Model) : 2.8323 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6711
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4304
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): 2.6E-023 Pa (1.95E-025 mm Hg)
Log Koa (Koawin est ): 26.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E+017
Octanol/air (Koa) model: 6.68E+013
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 = 410.8405 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.745 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 : 7.238E+006 L/kg (MCI method)
Log Koc: 6.860 (MCI method)
Koc : 1.047 L/kg (Kow method)
Log Koc: 0.020 (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) = -2.5277 days (HL = 0.002967 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.82 (estimated)
Volatilization from Water:
Henry LC: 1.36E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.02E+027 hours (4.251E+025 days)
Half-Life from Model Lake : 1.113E+028 hours (4.638E+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 4.2e-005 0.171 1000
Water 1.16 1.44e+003 1000
Soil 41.9 2.88e+003 1000
Sediment 57 1.3e+004 0
Persistence Time: 6.19e+003 hr