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CAS Num: 004410-99-5
SMILES : SCCc1ccccc1
CHEM :
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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.59 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.134 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 245.2
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.205 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-004 atm-m3/mole (2.84E+001 Pa-m3/mole)
Group Method: 6.14E-005 atm-m3/mole (6.23E+000 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: 9.940E-005 atm-m3/mole (1.007E+001 Pa-m3/mole)
VP: 0.134 mm Hg (source: MPBPVP)
WS: 245 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -1.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8645
Biowin2 (Non-Linear Model) : 0.9684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8409 (weeks )
Biowin4 (Primary Survey Model) : 3.5847 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3357
Biowin6 (MITI Non-Linear Model): 0.3637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4813
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): 16.7 Pa (0.125 mm Hg)
Log Koa (Koawin est ): 4.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-007
Octanol/air (Koa) model: 2.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-006
Mackay model : 1.44E-005
Octanol/air (Koa) model: 1.64E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.4547 E-12 cm3/molecule-sec
Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.705 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.05E-005 (Junge-Pankow, Mackay avg)
1.64E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 813.1 L/kg (MCI method)
Log Koc: 2.910 (MCI method)
Koc : 385.4 L/kg (Kow method)
Log Koc: 2.586 (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 = 1.630 (BCF = 42.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8105 days (HL = 0.1547 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.585 (BCF = 38.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.585 (BAF = 38.44)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.41 hours
Half-Life from Model Lake : 234 hours (9.749 days)
Removal In Wastewater Treatment:
Total removal: 8.45 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.30 percent
Total to Air: 3.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.635 5.41 1000
Water 22.4 360 1000
Soil 76.3 720 1000
Sediment 0.661 3.24e+003 0
Persistence Time: 441 hr