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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

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