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CAS Number: 8062-15-5

SMILES : S(=O)(=O)(CC(Oc2c(cc(cc2)CCCS(=O)(=O)O)OC)Cc1cccc(c1O)OC)O

CHEM : Lignosulfonic acid

MOL FOR: C20 H26 O10 S2

MOL WT : 490.54

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.91

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

Boiling Pt (deg C): 695.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 304.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 2.38E-018 (Modified Grain method)

Subcooled liquid VP: 2.36E-017 mm Hg (25 deg C, Mod-Grain method)

: 3.15E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 137.3

log Kow used: 0.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols-acid

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

Bond Method : 9.39E-025 atm-m3/mole (9.51E-020 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: 8.415E-023 atm-m3/mole (8.526E-018 Pa-m3/mole)

VP: 1.79E-020 mm Hg (source: MPBPVP)

WS: 137 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.91 (KowWin est)

Log Kaw used: -22.416 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.326

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3516

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2326 (months )

Biowin4 (Primary Survey Model) : 3.6283 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0610

Biowin6 (MITI Non-Linear Model): 0.0042

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3877

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): 3.15E-015 Pa (2.36E-017 mm Hg)

Log Koa (Koawin est ): 23.326

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

Mackay model : 9.53E+008

Octanol/air (Koa) model: 5.2E+010

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 = 108.9980 E-12 cm3/molecule-sec

Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.178 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 : 8.313E+004 L/kg (MCI method)

Log Koc: 4.920 (MCI method)

Koc : 50.95 L/kg (Kow method)

Log Koc: 1.707 (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) = -2.3985 days (HL = 0.003995 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.018 (BCF = 1.041)

Log BAF Arnot-Gobas method (upper trophic) = 0.018 (BAF = 1.041)

log Kow used: 0.91 (estimated)

Volatilization from Water:

Henry LC: 9.39E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.381E+021 hours (5.754E+019 days)

Half-Life from Model Lake : 1.507E+022 hours (6.277E+020 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 2.83e-007 2.36 1000

Water 4.85 1.44e+003 1000

Soil 66.5 2.88e+003 1000

Sediment 28.6 1.3e+004 0

Persistence Time: 3.95e+003 hr

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