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CAS Num: 000118-72-9
SMILES : Sc(c(ccc1)C)c1C
CHEM : Benzenethiol, 2,6-dimethyl-
MOL FOR: C8 H10 S1
MOL WT : 138.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 216.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.159 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 50.36
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.104 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.36E-004 atm-m3/mole (6.45E+001 Pa-m3/mole)
Group Method: 3.88E-004 atm-m3/mole (3.93E+001 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: 5.742E-004 atm-m3/mole (5.819E+001 Pa-m3/mole)
VP: 0.159 mm Hg (source: MPBPVP)
WS: 50.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -1.585 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7911
Biowin2 (Non-Linear Model) : 0.9003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7440 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5112 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4085
Biowin6 (MITI Non-Linear Model): 0.3799
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1938
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): 19.6 Pa (0.147 mm Hg)
Log Koa (Koawin est ): 5.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-007
Octanol/air (Koa) model: 5.69E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-006
Mackay model : 1.22E-005
Octanol/air (Koa) model: 4.55E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.2810 E-12 cm3/molecule-sec
Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.427 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.89E-006 (Junge-Pankow, Mackay avg)
4.55E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 626.9 L/kg (MCI method)
Log Koc: 2.797 (MCI method)
Koc : 1907 L/kg (Kow method)
Log Koc: 3.280 (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 = 2.161 (BCF = 144.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1765 days (HL = 0.666 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.290 (BCF = 194.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.290 (BAF = 194.9)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.974 hours
Half-Life from Model Lake : 131 hours (5.459 days)
Removal In Wastewater Treatment:
Total removal: 31.71 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 19.58 percent
Total to Air: 11.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 14.9 1000
Water 13.5 900 1000
Soil 84.8 1.8e+003 1000
Sediment 0.467 8.1e+003 0
Persistence Time: 775 hr