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CAS Number: 95-18-1
SMILES : c12OC(=O)Sc1c(O)ccc2
CHEM :
MOL FOR: C7 H4 O3 S1
MOL WT : 168.17
------------------------------ 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) = 1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.38E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00125 (Modified Grain method)
Subcooled liquid VP: 6.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00899 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9005
log Kow used: 1.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12061 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-009 atm-m3/mole (7.81E-004 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: 2.305E-010 atm-m3/mole (2.335E-005 Pa-m3/mole)
VP: 9.38E-006 mm Hg (source: MPBPVP)
WS: 9.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.67 (KowWin est)
Log Kaw used: -6.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7833
Biowin2 (Non-Linear Model) : 0.8219
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8839 (weeks )
Biowin4 (Primary Survey Model) : 3.6448 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3007
Biowin6 (MITI Non-Linear Model): 0.1854
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6305
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): 0.00899 Pa (6.74E-005 mm Hg)
Log Koa (Koawin est ): 8.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000334
Octanol/air (Koa) model: 3.64E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0119
Mackay model : 0.026
Octanol/air (Koa) model: 0.0029
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.6839 E-12 cm3/molecule-sec
Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.521 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.019 (Junge-Pankow, Mackay avg)
0.0029 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.28 L/kg (MCI method)
Log Koc: 1.646 (MCI method)
Koc : 61.15 L/kg (Kow method)
Log Koc: 1.786 (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 = 0.766 (BCF = 5.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0600 days (HL = 0.0871 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.642 (BCF = 4.386)
Log BAF Arnot-Gobas method (upper trophic) = 0.642 (BAF = 4.386)
log Kow used: 1.67 (estimated)
Volatilization from Water:
Henry LC: 7.71E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.848E+004 hours (4103 days)
Half-Life from Model Lake : 1.074E+006 hours (4.477E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.133 13 1000
Water 23.4 360 1000
Soil 76.4 720 1000
Sediment 0.0855 3.24e+003 0
Persistence Time: 665 hr