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CAS Num: 000110-66-7


CHEM : 1-Pentanethiol

MOL FOR: C5 H12 S1

MOL WT : 104.21

------------------------------ 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) = 2.74

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 130.62 (Adapted Stein & Brown method)

Melting Pt (deg C): -63.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 11.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.55E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -75.7 deg C

BP (exp database): 126.6 deg C

VP (exp database): 1.38E+01 mm Hg (1.84E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 518.5

log Kow used: 2.74 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 156 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 257.39 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 : 8.12E-003 atm-m3/mole (8.22E+002 Pa-m3/mole)

Group Method: 8.29E-003 atm-m3/mole (8.40E+002 Pa-m3/mole)

Exper Database: 1.21E-02 atm-m3/mole (1.23E+003 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: 3.094E-003 atm-m3/mole (3.135E+002 Pa-m3/mole)

VP: 11.7 mm Hg (source: MPBPVP)

WS: 519 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.74 (KowWin est)

Log Kaw used: -0.306 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.046

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8064

Biowin2 (Non-Linear Model) : 0.9668

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9665 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6002

Biowin6 (MITI Non-Linear Model): 0.7781

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5427

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): 1.84E+003 Pa (13.8 mm Hg)

Log Koa (Koawin est ): 3.046

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.63E-009

Octanol/air (Koa) model: 2.73E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.89E-008

Mackay model : 1.3E-007

Octanol/air (Koa) model: 2.18E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.6030 E-12 cm3/molecule-sec

Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.815 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.47E-008 (Junge-Pankow, Mackay avg)

2.18E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 131.5 L/kg (MCI method)

Log Koc: 2.119 (MCI method)

Koc : 238.6 L/kg (Kow method)

Log Koc: 2.378 (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 = 1.475 (BCF = 29.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5860 days (HL = 0.2594 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.569 (BCF = 37.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.569 (BAF = 37.04)

log Kow used: 2.74 (estimated)

Volatilization from Water:

Henry LC: 0.0121 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.091 hours

Half-Life from Model Lake : 97.5 hours (4.062 days)

Removal In Wastewater Treatment:

Total removal: 82.76 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 1.94 percent

Total to Air: 80.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 7.36 5.63 1000

Water 64.4 208 1000

Soil 27.8 416 1000

Sediment 0.383 1.87e+003 0

Persistence Time: 76.6 hr

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