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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