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CAS Num: 068921-42-6
SMILES : O=S(=O)(c3cccc(c3)CN(O)(=C1C=CC(=C(c4c(cccc4)S(=O)(=O)O)c5ccc(cc5)N(C
C)Cc2cc(ccc2)S(=O)(=O)O)C=C1)CC)O
CHEM : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a
mino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohex
MOL FOR: C37 H38 N2 O10 S3
MOL WT : 766.90
------------------------------ 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) = 1.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1226.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.42E-041 (Modified Grain method)
VP (Pa, 25 deg C) : 4.56E-039 (Modified Grain method)
Subcooled liquid VP: 1.75E-037 mm Hg (25 deg C, Mod-Grain method)
: 2.33E-035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.005906
log Kow used: 1.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14273 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 : 2.35E-039 atm-m3/mole (2.38E-034 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: 1.709E-028 atm-m3/mole (1.731E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00591 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.55 (KowWin est)
Log Kaw used: -37.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.567
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4941
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6762 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5181 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.4526
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.7498
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): 2.33E-035 Pa (1.75E-037 mm Hg)
Log Koa (Koawin est ): 38.567
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+029
Octanol/air (Koa) model: 9.06E+025
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 = 411.5374 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.713 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 : 1E+010 L/kg (MCI method)
Log Koc: 10.384 (MCI method)
Koc : 52.15 L/kg (Kow method)
Log Koc: 1.717 (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) = -0.9229 days (HL = 0.1194 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.588 (BCF = 3.87)
Log BAF Arnot-Gobas method (upper trophic) = 0.588 (BAF = 3.87)
log Kow used: 1.55 (estimated)
Volatilization from Water:
Henry LC: 2.35E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.899E+035 hours (2.875E+034 days)
Half-Life from Model Lake : 7.527E+036 hours (3.136E+035 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 0.000739 0.171 1000
Water 0.697 4.32e+003 1000
Soil 39.1 8.64e+003 1000
Sediment 60.2 3.89e+004 0
Persistence Time: 1.08e+004 hr