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CAS Number: 91362-91-3
SMILES : c1cc2c(c(c1)O)C(=O)OC2c3cccs3
CHEM :
MOL FOR: C12 H8 O3 S1
MOL WT : 232.26
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.18E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.24E-006 (Modified Grain method)
Subcooled liquid VP: 1.27E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000169 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 344.2
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.928 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.31E-008 atm-m3/mole (7.41E-003 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: 5.487E-011 atm-m3/mole (5.560E-006 Pa-m3/mole)
VP: 6.18E-008 mm Hg (source: MPBPVP)
WS: 344 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -5.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9270
Biowin2 (Non-Linear Model) : 0.9910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8825 (weeks )
Biowin4 (Primary Survey Model) : 3.7813 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4687
Biowin6 (MITI Non-Linear Model): 0.4350
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5492
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): 0.000169 Pa (1.27E-006 mm Hg)
Log Koa (Koawin est ): 8.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0177
Octanol/air (Koa) model: 7.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.39
Mackay model : 0.586
Octanol/air (Koa) model: 0.0057
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.8137 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.326 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.488 (Junge-Pankow, Mackay avg)
0.0057 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1808 L/kg (MCI method)
Log Koc: 3.257 (MCI method)
Koc : 449.3 L/kg (Kow method)
Log Koc: 2.653 (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 = 1.610 (BCF = 40.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6130 days (HL = 0.02438 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.974 (BCF = 9.41)
Log BAF Arnot-Gobas method (upper trophic) = 0.974 (BAF = 9.41)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 7.31E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.221E+004 hours (508.7 days)
Half-Life from Model Lake : 1.333E+005 hours (5554 days)
Removal In Wastewater Treatment:
Total removal: 5.22 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 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 0.219 2.65 1000
Water 23 360 1000
Soil 75.4 720 1000
Sediment 1.38 3.24e+003 0
Persistence Time: 501 hr