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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

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