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CAS Num: 000107-96-0
SMILES : O=C(O)CCS
CHEM : Propanoic acid, 3-mercapto-
MOL FOR: C3 H6 O2 S1
MOL WT : 106.14
------------------------------ 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) = 0.52
Log Kow (Exper. database match) = 0.43
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 216.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.155 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.6 (Mean VP of Antoine & Grain methods)
MP (exp database): 18 deg C
BP (exp database): 111 @ 15 mm Hg deg C
VP (exp database): 4.98E-02 mm Hg (6.64E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.194e+005
log Kow used: 0.43 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 98775 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.58E-008 atm-m3/mole (2.61E-003 Pa-m3/mole)
Group Method: 2.87E-009 atm-m3/mole (2.91E-004 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: 1.813E-007 atm-m3/mole (1.837E-002 Pa-m3/mole)
VP: 0.155 mm Hg (source: MPBPVP)
WS: 1.19E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.43 (exp database)
Log Kaw used: -5.977 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.407
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7697
Biowin2 (Non-Linear Model) : 0.8952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3292 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0802 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6764
Biowin6 (MITI Non-Linear Model): 0.8108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0748
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.64 Pa (0.0498 mm Hg)
Log Koa (Koawin est ): 6.407
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.52E-007
Octanol/air (Koa) model: 6.27E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-005
Mackay model : 3.61E-005
Octanol/air (Koa) model: 5.01E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.8424 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.996 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.62E-005 (Junge-Pankow, Mackay avg)
5.01E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.624 L/kg (MCI method)
Log Koc: 0.419 (MCI method)
Koc : 2.475 L/kg (Kow method)
Log Koc: 0.394 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2484 days (HL = 0.05644 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.038 (BCF = 1.091)
Log BAF Arnot-Gobas method (upper trophic) = 0.038 (BAF = 1.091)
log Kow used: 0.43 (expkow database)
Volatilization from Water:
Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.102E+005 hours (8757 days)
Half-Life from Model Lake : 2.293E+006 hours (9.554E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0906 5.99 1000
Water 32.9 208 1000
Soil 67 416 1000
Sediment 0.0601 1.87e+003 0
Persistence Time: 377 hr