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CAS Number: 24565-13-7
SMILES : OS(=O)(=O)c2cc(ccc2C=Cc3ccc(cc3S(=O)(=O)O)Nc4nc(nc(n4)Nc5ccccc5)NCC)N
c6nc(nc(n6)NCC)Nc1ccccc1
CHEM : C.I. FLUORESCENT BRIGHTENER 208
MOL FOR: C36 H36 N12 O6 S2
MOL WT : 796.88
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1111.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-035 (Modified Grain method)
VP (Pa, 25 deg C) : 1.81E-033 (Modified Grain method)
Subcooled liquid VP: 6.97E-032 mm Hg (25 deg C, Mod-Grain method)
: 9.29E-030 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.793e-007
log Kow used: 6.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00014477 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Triazines-acid
Melamines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.38E-042 atm-m3/mole (7.48E-037 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: 5.848E-024 atm-m3/mole (5.925E-019 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.79E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.61 (KowWin est)
Log Kaw used: -39.520 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 46.130
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.2066
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.4652 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.9857 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -2.0833
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0857
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): 9.29E-030 Pa (6.97E-032 mm Hg)
Log Koa (Koawin est ): 46.130
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.23E+023
Octanol/air (Koa) model: 3.31E+033
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 = 274.3870 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 281.9870 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.067 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.310 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.678 (MCI method)
Koc : 1.765E+004 L/kg (Kow method)
Log Koc: 4.247 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1776 days (HL = 0.06643 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.206 (BCF = 16.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.1)
log Kow used: 6.61 (estimated)
Volatilization from Water:
Henry LC: 7.38E-042 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.24E+038 hours (9.331E+036 days)
Half-Life from Model Lake : 2.443E+039 hours (1.018E+038 days)
Removal In Wastewater Treatment:
Total removal: 93.57 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.79 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 2.7e-010 0.655 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr