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CAS Number: 5873-16-5

SMILES : c12OC4=CC(=NCC)C(C)=CC4=C(c3c(S(=O)(=O)O([Na]))cc(S(=O)(=O)O)cc3)c1cc

(C)c(NCC)c2

CHEM : Xanthylium, 9-(2,4-disulfophenyl)-3,6-bis(ethylamino)-2,7-dimethyl-,

hydroxide, inner salt, monosodium salt

MOL FOR: C25 H25 N2 O7 S2 Na1

MOL WT : 552.60

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) = -1.98

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

Boiling Pt (deg C): 955.13 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 6.18E-029 (Modified Grain method)

VP (Pa, 25 deg C) : 8.24E-027 (Modified Grain method)

Subcooled liquid VP: 3.17E-025 mm Hg (25 deg C, Mod-Grain method)

: 4.22E-023 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 160.7

log Kow used: -1.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3009 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Schiff Bases-acid

Vinyl/Allyl Ethers-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.56E-022 atm-m3/mole (8.68E-017 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: 2.796E-031 atm-m3/mole (2.833E-026 Pa-m3/mole)

VP: 6.18E-029 mm Hg (source: MPBPVP)

WS: 161 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.98 (KowWin est)

Log Kaw used: -19.456 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.476

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0002

Biowin2 (Non-Linear Model) : 0.0035

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0431 (months )

Biowin4 (Primary Survey Model) : 3.0256 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.5897

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2001

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): 4.23E-023 Pa (3.17E-025 mm Hg)

Log Koa (Koawin est ): 17.476

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

Mackay model : 7.1E+016

Octanol/air (Koa) model: 7.35E+004

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 = 490.1443 E-12 cm3/molecule-sec

Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.712 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 584.337524 E-17 cm3/molecule-sec

Half-Life = 0.002 Days (at 7E11 mol/cm3)

Half-Life = 2.824 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 : 9.262E+005 L/kg (MCI method)

Log Koc: 5.967 (MCI method)

Koc : 0.6957 L/kg (Kow method)

Log Koc: -0.158 (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) = -0.5401 days (HL = 0.2884 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.016 (BCF = 10.37)

Log BAF Arnot-Gobas method (upper trophic) = 1.016 (BAF = 10.37)

log Kow used: 2.02 (estimated)

Volatilization from Water:

Henry LC: 8.56E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.608E+018 hours (6.699E+016 days)

Half-Life from Model Lake : 1.754E+019 hours (7.308E+017 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 0.00049 0.0432 1000

Water 2.09 1.44e+003 1000

Soil 32.8 2.88e+003 1000

Sediment 65.1 1.3e+004 0

Persistence Time: 4.23e+003 hr

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