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CAS Number: 258823-39-1
SMILES : CCCC(C)(CO)S
CHEM : 2-methyl-2-sulfanylpentan-1-ol
MOL FOR: C6 H14 O1 S1
MOL WT : 134.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0406 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.41 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3409
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5756.9 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 : 3.94E-007 atm-m3/mole (3.99E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.104E-006 atm-m3/mole (2.131E-001 Pa-m3/mole)
VP: 0.0406 mm Hg (source: MPBPVP)
WS: 3.41E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -4.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6584
Biowin2 (Non-Linear Model) : 0.6218
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8504 (weeks )
Biowin4 (Primary Survey Model) : 3.6301 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6906
Biowin6 (MITI Non-Linear Model): 0.7991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5534
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): 4.89 Pa (0.0367 mm Hg)
Log Koa (Koawin est ): 6.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.13E-007
Octanol/air (Koa) model: 6.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.21E-005
Mackay model : 4.9E-005
Octanol/air (Koa) model: 5.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.5573 E-12 cm3/molecule-sec
Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.56E-005 (Junge-Pankow, Mackay avg)
5.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.78 L/kg (MCI method)
Log Koc: 1.170 (MCI method)
Koc : 27.03 L/kg (Kow method)
Log Koc: 1.432 (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 = 0.759 (BCF = 5.748 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1696 days (HL = 0.06767 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.607 (BCF = 4.044)
Log BAF Arnot-Gobas method (upper trophic) = 0.607 (BAF = 4.044)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 3.94E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1723 hours (71.79 days)
Half-Life from Model Lake : 1.889E+004 hours (787.2 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.711 6.49 1000
Water 37 360 1000
Soil 62.2 720 1000
Sediment 0.0906 3.24e+003 0
Persistence Time: 398 hr