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CAS Num: 000110-66-7
SMILES : SCCCCC
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)
Exper. Ref: BEILSTEIN
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