SMILES : s(cc1)c(c1)CS
CHEM : 2-THIOPHENEMETHANETHIOL
CAS NUM: 006258-63-5
MOL FOR: C5 H6 S2
MOL WT : 130.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 209.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.22 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 988.3
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 414.82 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiols(mercaptans)
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.15E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.814E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -2.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.628
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6855
Biowin2 (Non-Linear Model) : 0.7612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9114 (weeks )
Biowin4 (Primary Survey Model) : 3.6599 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2937
Biowin6 (MITI Non-Linear Model): 0.2694
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5425
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): 27.1 Pa (0.203 mm Hg)
Log Koa (Koawin est ): 4.628
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-007
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-006
Mackay model : 8.87E-006
Octanol/air (Koa) model: 8.34E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.4658 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.022 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 280.7
Log Koc: 2.448
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.074 (BCF = 11.86)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 0.000115 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.05 hours
Half-Life from Model Lake : 171.8 hours (7.157 days)
Removal In Wastewater Treatment:
Total removal: 8.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.44 percent
Total to Air: 5.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.725 4.04 1000
Water 27.3 360 1000
Soil 71.8 720 1000
Sediment 0.14 3.24e+003 0
Persistence Time: 356 hr