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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

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