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CAS Number: 40248-84-8
SMILES : Sc1cc(O)ccc1
CHEM : 3-sulfanylphenol
MOL FOR: C6 H6 O1 S1
MOL WT : 126.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.027 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.6 (Mean VP of Antoine & Grain methods)
MP (exp database): 16.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4733
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7320.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.43E-008 atm-m3/mole (5.51E-003 Pa-m3/mole)
Group Method: 4.15E-008 atm-m3/mole (4.21E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.470E-007 atm-m3/mole (9.596E-002 Pa-m3/mole)
VP: 0.027 mm Hg (source: MPBPVP)
WS: 4.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -5.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8033
Biowin2 (Non-Linear Model) : 0.8934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9767 (weeks )
Biowin4 (Primary Survey Model) : 3.7054 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4339
Biowin6 (MITI Non-Linear Model): 0.4631
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5351
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): 3.4 Pa (0.0255 mm Hg)
Log Koa (Koawin est ): 7.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.82E-007
Octanol/air (Koa) model: 1.79E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.19E-005
Mackay model : 7.06E-005
Octanol/air (Koa) model: 0.00143
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 193.6039 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.663 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.12E-005 (Junge-Pankow, Mackay avg)
0.00143 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 300.4 L/kg (MCI method)
Log Koc: 2.478 (MCI method)
Koc : 206.2 L/kg (Kow method)
Log Koc: 2.314 (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 v3.00):
Log BCF from regression-based method = 1.122 (BCF = 13.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0178 days (HL = 0.09599 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.046 (BCF = 11.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.046 (BAF = 11.12)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 4.15E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.585E+004 hours (660.3 days)
Half-Life from Model Lake : 1.73E+005 hours (7208 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 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 0.116 1.33 1000
Water 24.5 360 1000
Soil 75 720 1000
Sediment 0.32 3.24e+003 0
Persistence Time: 486 hr