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CAS Number: 2650-18-2

SMILES : N(H)(H)(H)(H)OS(=O)(=O)c3ccccc3C(=C4C=CC(=N(N)(Cc2cccc(c2)S(=O)(=O)ON

(H)(H)(H)(H))CC)C=C4)c5ccc(cc5)N(Cc1cccc(c1)S(=O)(=O)O)CC

CHEM : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a

mino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohex

MOL FOR: C37 H45 N5 O9 S3

MOL WT : 799.98

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) = -1.50

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 1452.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0 (Modified Grain method)

VP (Pa, 25 deg C) : 0 (Modified Grain method)

Subcooled liquid VP: 1.06E-042 mm Hg (25 deg C, Mod-Grain method)

: 1.41E-040 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.445

log Kow used: -1.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00045598 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 : 1.14E-043 atm-m3/mole (1.15E-038 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]:

not available

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.50 (KowWin est)

Log Kaw used: -41.333 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 39.833

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0623

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.3187 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4272 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.5953

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.9961

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): 1.41E-040 Pa (1.06E-042 mm Hg)

Log Koa (Koawin est ): 39.833

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.12E+034

Octanol/air (Koa) model: 1.67E+027

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 = 411.2574 E-12 cm3/molecule-sec

Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.726 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 : 2.359E+008 L/kg (MCI method)

Log Koc: 8.373 (MCI method)

Koc : 2.255 L/kg (Kow method)

Log Koc: 0.353 (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) = -1.9968 days (HL = 0.01007 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.894)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.894)

log Kow used: -1.50 (estimated)

Volatilization from Water:

Henry LC: 1.14E-043 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.453E+040 hours (6.053E+038 days)

Half-Life from Model Lake : 1.585E+041 hours (6.603E+039 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 5.67e-032 0.171 1000

Water 0.549 4.32e+003 1000

Soil 52.1 8.64e+003 1000

Sediment 47.3 3.89e+004 0

Persistence Time: 1.51e+004 hr

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