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CAS Number: 96-27-5
SMILES : OCC(O)CS
CHEM : 1,2-Propanediol, 3-mercapto-
MOL FOR: C3 H8 O2 S1
MOL WT : 108.16
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0101 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.35 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.736e+005
log Kow used: -0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 6.16E-009 atm-m3/mole (6.24E-004 Pa-m3/mole)
Group Method: 9.09E-013 atm-m3/mole (9.21E-008 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: 2.506E-009 atm-m3/mole (2.539E-004 Pa-m3/mole)
VP: 0.0101 mm Hg (source: MPBPVP)
WS: 5.74E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.84 (KowWin est)
Log Kaw used: -6.599 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.759
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0135
Biowin2 (Non-Linear Model) : 0.9761
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2801 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9506 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7608
Biowin6 (MITI Non-Linear Model): 0.8976
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9877
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): 1.25 Pa (0.00934 mm Hg)
Log Koa (Koawin est ): 5.759
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-006
Octanol/air (Koa) model: 1.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.7E-005
Mackay model : 0.000193
Octanol/air (Koa) model: 1.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.0343 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.291 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00014 (Junge-Pankow, Mackay avg)
1.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.4341 L/kg (Kow method)
Log Koc: -0.362 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3380 days (HL = 0.004592 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8958)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8958)
log Kow used: -0.84 (estimated)
Volatilization from Water:
Henry LC: 6.16E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.885E+004 hours (4119 days)
Half-Life from Model Lake : 1.078E+006 hours (4.493E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.173 4.58 1000
Water 35.3 208 1000
Soil 64.5 416 1000
Sediment 0.0623 1.87e+003 0
Persistence Time: 347 hr