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CAS Num: 000513-44-0
SMILES : SCC(C)C
CHEM : 1-Propanethiol, 2-methyl-
MOL FOR: C4 H10 S1
MOL WT : 90.18
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 92.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -88.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 61.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.15E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): <-70 deg C
BP (exp database): 88.5 deg C
VP (exp database): 6.98E+01 mm Hg (9.31E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1723
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1285.5 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 : 6.11E-003 atm-m3/mole (6.20E+002 Pa-m3/mole)
Group Method: 7.05E-003 atm-m3/mole (7.15E+002 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: 4.208E-003 atm-m3/mole (4.264E+002 Pa-m3/mole)
VP: 61.1 mm Hg (source: MPBPVP)
WS: 1.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -0.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7046
Biowin2 (Non-Linear Model) : 0.8492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9999 (weeks )
Biowin4 (Primary Survey Model) : 3.7176 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4434
Biowin6 (MITI Non-Linear Model): 0.5722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5371
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): 9.31E+003 Pa (69.8 mm Hg)
Log Koa (Koawin est ): 2.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.22E-010
Octanol/air (Koa) model: 1.49E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-008
Mackay model : 2.58E-008
Octanol/air (Koa) model: 1.19E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.1816 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.905 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-008 (Junge-Pankow, Mackay avg)
1.19E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 77.92 L/kg (Kow method)
Log Koc: 1.892 (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 = 1.103 (BCF = 12.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7764 days (HL = 0.1673 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.57)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.048 hours
Half-Life from Model Lake : 91.06 hours (3.794 days)
Removal In Wastewater Treatment:
Total removal: 73.70 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.07 percent
Total to Air: 72.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.82 5.7 1000
Water 70.8 360 1000
Soil 22.1 720 1000
Sediment 0.306 3.24e+003 0
Persistence Time: 88.9 hr