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CAS Num: 001694-09-3
SMILES : [Na]OS(=O)(=O)c3cc(ccc3)CN(H)(=C1C=CC(=C(c4ccc(cc4)N(Cc5cc(ccc5)S(=O)
(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)CC
CHEM : Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sul
fophenyl)methyl]amino]phenyl]methylene]-2,5-cycloh
MOL FOR: C39 H42 N3 O6 S2 Na1
MOL WT : 735.90
------------------------------ 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) = -0.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1276.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-040 (Modified Grain method)
VP (Pa, 25 deg C) : 5.77E-038 (Modified Grain method)
Subcooled liquid VP: 2.22E-036 mm Hg (25 deg C, Mod-Grain method)
: 2.96E-034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.027
log Kow used: -0.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6264e-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 : 4.86E-032 atm-m3/mole (4.93E-027 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: 9.428E-031 atm-m3/mole (9.553E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.83 (KowWin est)
Log Kaw used: -29.702 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.872
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4504
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3963 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2850 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.4011
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.6069
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): 2.96E-034 Pa (2.22E-036 mm Hg)
Log Koa (Koawin est ): 28.872
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E+028
Octanol/air (Koa) model: 1.83E+016
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 = 473.5390 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.263 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 : 1.231E+009 L/kg (MCI method)
Log Koc: 9.090 (MCI method)
Koc : 2.166 L/kg (Kow method)
Log Koc: 0.336 (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) = -0.6073 days (HL = 0.247 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.790 (BCF = 61.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.790 (BAF = 61.72)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 4.86E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.268E+028 hours (1.362E+027 days)
Half-Life from Model Lake : 3.565E+029 hours (1.485E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000726 0.164 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