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CAS Number: 6099-57-6

SMILES : c12c(S(=O)(=O)O)ccc(O)c1cccc2

CHEM : 1-NAPHTHOL-4-SULFONIC ACID

MOL FOR: C10 H8 O4 S1

MOL WT : 224.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -0.47

Log Kow (Exper. database match) = -0.44

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 426.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 172.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.76E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.3E-007 (Modified Grain method)

MP (exp database): 170 dec deg C

Subcooled liquid VP: 3.07E-008 mm Hg (25 deg C, Mod-Grain method)

: 4.1E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.952e+005

log Kow used: -0.44 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.56E-014 atm-m3/mole (2.59E-009 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: 9.755E-016 atm-m3/mole (9.884E-011 Pa-m3/mole)

VP: 9.76E-010 mm Hg (source: MPBPVP)

WS: 2.95E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.44 (exp database)

Log Kaw used: -11.980 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.540

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5328

Biowin2 (Non-Linear Model) : 0.4268

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9022 (weeks )

Biowin4 (Primary Survey Model) : 3.5855 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1807

Biowin6 (MITI Non-Linear Model): 0.1130

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0326

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): 4.09E-006 Pa (3.07E-008 mm Hg)

Log Koa (Koawin est ): 11.540

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.733

Octanol/air (Koa) model: 0.0851

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.964

Mackay model : 0.983

Octanol/air (Koa) model: 0.872

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.1210 E-12 cm3/molecule-sec

Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.962 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.973 (Junge-Pankow, Mackay avg)

0.872 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 141.8 L/kg (MCI method)

Log Koc: 2.152 (MCI method)

Koc : 7.056 L/kg (Kow method)

Log Koc: 0.849 (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) = -1.8207 days (HL = 0.01511 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9076)

Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9076)

log Kow used: -0.44 (expkow database)

Volatilization from Water:

Henry LC: 2.56E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.425E+010 hours (1.427E+009 days)

Half-Life from Model Lake : 3.736E+011 hours (1.557E+010 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 1.51e-005 15.9 1000

Water 18.5 360 1000

Soil 81.4 720 1000

Sediment 0.137 3.24e+003 0

Persistence Time: 755 hr

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