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CAS Number: 1300-51-2
SMILES : O([Na])S(=O)(=O)c1ccc(cc1)O
CHEM : Benzenesulfonic acid, hydroxy-, monosodium salt
MOL FOR: C6 H5 O4 S1 Na1
MOL WT : 196.15
------------------------------ 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) = -3.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 556.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.83E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.45E-011 (Modified Grain method)
Subcooled liquid VP: 9.89E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.43 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.92e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11444 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-013 atm-m3/mole (2.66E-008 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: 1.247E-019 atm-m3/mole (1.263E-014 Pa-m3/mole)
VP: 4.83E-013 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.43 (KowWin est)
Log Kaw used: -10.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.539
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5567
Biowin2 (Non-Linear Model) : 0.6025
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0129 (weeks )
Biowin4 (Primary Survey Model) : 3.6578 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3132
Biowin6 (MITI Non-Linear Model): 0.2983
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1583
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): 1.32E-008 Pa (9.89E-011 mm Hg)
Log Koa (Koawin est ): 7.539
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 228
Octanol/air (Koa) model: 8.49E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000679
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2652 E-12 cm3/molecule-sec
Half-Life = 1.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.667 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)
0.000679 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.86 L/kg (MCI method)
Log Koc: 1.109 (MCI method)
Koc : 0.1566 L/kg (Kow method)
Log Koc: -0.805 (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) = -2.2995 days (HL = 0.005017 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.65 (estimated)
Volatilization from Water:
Henry LC: 2.63E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.118E+009 hours (1.299E+008 days)
Half-Life from Model Lake : 3.401E+010 hours (1.417E+009 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 0.0733 35.3 1000
Water 29.4 360 1000
Soil 70.5 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 641 hr