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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