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CAS Number: 6358-69-6
SMILES : c12c3c4c(S(=O)(=O)O([Na]))cc(c3ccc1c(O)cc(S(=O)(=O)O([Na]))c2cc4)S(=O
)(=O)O([Na])
CHEM : 1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt
MOL FOR: C16 H7 O10 S3 Na3
MOL WT : 524.38
------------------------------ 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) = -3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 932.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 2.48E-023 (Modified Grain method)
Subcooled liquid VP: 9.54E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.62e+005
log Kow used: -3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.011454 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.91E-029 atm-m3/mole (9.03E-024 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: 3.545E-031 atm-m3/mole (3.592E-026 Pa-m3/mole)
VP: 1.86E-025 mm Hg (source: MPBPVP)
WS: 3.62E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.97 (KowWin est)
Log Kaw used: -26.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.469
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6835
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8698 (months )
Biowin4 (Primary Survey Model) : 2.5886 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4718
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7863
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): 1.27E-019 Pa (9.54E-022 mm Hg)
Log Koa (Koawin est ): 22.469
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E+013
Octanol/air (Koa) model: 7.23E+009
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 = 1.8161 E-12 cm3/molecule-sec
Half-Life = 5.890 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 70.674 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 2.45E+005 L/kg (MCI method)
Log Koc: 5.389 (MCI method)
Koc : 0.07871 L/kg (Kow method)
Log Koc: -1.104 (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) = -4.0599 days (HL = 8.713e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)
log Kow used: -0.60 (estimated)
Volatilization from Water:
Henry LC: 8.91E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.505E+025 hours (6.27E+023 days)
Half-Life from Model Lake : 1.642E+026 hours (6.84E+024 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 7.43e-007 141 1000
Water 2.98 1.44e+003 1000
Soil 54.2 2.88e+003 1000
Sediment 42.8 1.3e+004 0
Persistence Time: 4.85e+003 hr