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CAS Number: 97-24-5
SMILES : Oc1ccc(CL)cc1Sc2cc(CL)ccc2O
CHEM : DI(2-HYDROXY-5-CHLORPHENYL)THIOETHER
MOL FOR: C12 H8 CL2 O2 S1
MOL WT : 287.16
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.2E-007 (Modified Grain method)
MP (exp database): 174 deg C
Subcooled liquid VP: 2.15E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.87E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.293
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65.369 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-013 atm-m3/mole (1.89E-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: 3.693E-010 atm-m3/mole (3.741E-005 Pa-m3/mole)
VP: 6.15E-009 mm Hg (source: MPBPVP)
WS: 6.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -11.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.737
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4776
Biowin2 (Non-Linear Model) : 0.0362
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2641 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1821 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0479
Biowin6 (MITI Non-Linear Model): 0.0109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3796
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): 2.87E-005 Pa (2.15E-007 mm Hg)
Log Koa (Koawin est ): 15.737
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.105
Octanol/air (Koa) model: 1.34E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.791
Mackay model : 0.893
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4556 E-12 cm3/molecule-sec
Half-Life = 0.859 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.305 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.842 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.05E+004 L/kg (MCI method)
Log Koc: 4.608 (MCI method)
Koc : 6520 L/kg (Kow method)
Log Koc: 3.814 (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 = 2.715 (BCF = 518.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3008 days (HL = 0.5003 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.305 (BCF = 201.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.305 (BAF = 201.8)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 1.87E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.306E+009 hours (2.211E+008 days)
Half-Life from Model Lake : 5.788E+010 hours (2.412E+009 days)
Removal In Wastewater Treatment:
Total removal: 62.16 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 61.60 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 7.2e-006 20.6 1000
Water 8.16 900 1000
Soil 73.3 1.8e+003 1000
Sediment 18.5 8.1e+003 0
Persistence Time: 2.24e+003 hr