This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 6252-76-2
SMILES : Cc1ccccc1Nc2ccc3c(c5ccccc5C(=O)O)c4ccc(Nc6ccc(S(=O)(=O)O([Na]))cc6C)c
c4oc3c2
CHEM : Xanthylium, 9-(2-carboxyphenyl)-3-[(2-methylphenyl)amino]-6-[(2-methy
l-4-sulfophenyl)amino]-, hydroxide, inner salt, mo
MOL FOR: C34 H26 N2 O6 S1 Na1
MOL WT : 613.65
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) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1072.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.99E-025 (Modified Grain method)
Subcooled liquid VP: 7.63E-024 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003477
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6799e-007 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 : 1.34E-024 atm-m3/mole (1.35E-019 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: 3.460E-025 atm-m3/mole (3.506E-020 Pa-m3/mole)
VP: 1.49E-027 mm Hg (source: MPBPVP)
WS: 0.00348 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -22.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0608
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7022 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6697 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7417
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1967
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): 1.02E-021 Pa (7.63E-024 mm Hg)
Log Koa (Koawin est ): 26.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E+015
Octanol/air (Koa) model: 5.14E+013
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 = 400.7920 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.215 Min
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 : 4.55E+006 L/kg (MCI method)
Log Koc: 6.658 (MCI method)
Koc : 228.2 L/kg (Kow method)
Log Koc: 2.358 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1176 days (HL = 0.7627 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.448 (BCF = 280.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.457 (BAF = 286.7)
log Kow used: 5.84 (estimated)
Volatilization from Water:
Henry LC: 1.34E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.082E+021 hours (4.51E+019 days)
Half-Life from Model Lake : 1.181E+022 hours (4.92E+020 days)
Removal In Wastewater Treatment:
Total removal: 32.88 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.54 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 0.00278 0.641 1000
Water 0.784 4.32e+003 1000
Soil 40.1 8.64e+003 1000
Sediment 59.1 3.89e+004 0
Persistence Time: 1.06e+004 hr