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CAS Number: 3520-42-1

SMILES : c1c(N(CC)CC)cc2oc3cc(N(CC)CC)ccc3c(c5ccc(S(=O)(=O)O[Na])cc5S(=O)(=O)O

)c2c1

CHEM : Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, hydroxide,

inner salt, sodium salt

MOL FOR: C27 H30 N2 O7 S2 Na1

MOL WT : 581.66

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 v1.67 estimate) = -0.01

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

Boiling Pt (deg C): 1004.49 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.28E-030 (Modified Grain method)

VP (Pa, 25 deg C) : 1.71E-028 (Modified Grain method)

Subcooled liquid VP: 6.57E-027 mm Hg (25 deg C, Mod-Grain method)

: 8.76E-025 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.168

log Kow used: -0.01 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2e+004 mg/L ( deg C)

Exper. Ref: GREEN,FJ (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.25759 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 : 5.26E-022 atm-m3/mole (5.33E-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: 5.831E-030 atm-m3/mole (5.908E-025 Pa-m3/mole)

VP: 1.28E-030 mm Hg (source: MPBPVP)

WS: 0.168 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.01 (KowWin est)

Log Kaw used: -19.667 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.657

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3770

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7372 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5075 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.8050

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.1405

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): 8.76E-025 Pa (6.57E-027 mm Hg)

Log Koa (Koawin est ): 19.657

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

Mackay model : 3.42E+018

Octanol/air (Koa) model: 1.11E+007

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 = 235.7088 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.545 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 1.233E+007 L/kg (MCI method)

Log Koc: 7.091 (MCI method)

Koc : 6.799 L/kg (Kow method)

Log Koc: 0.832 (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) = -1.9500 days (HL = 0.01122 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.72)

Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.72)

log Kow used: 3.99 (estimated)

Volatilization from Water:

Henry LC: 5.26E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.684E+018 hours (1.119E+017 days)

Half-Life from Model Lake : 2.929E+019 hours (1.22E+018 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 0.00454 1.09 1000

Water 0.725 4.32e+003 1000

Soil 39.8 8.64e+003 1000

Sediment 59.5 3.89e+004 0

Persistence Time: 1.08e+004 hr

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