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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