This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 26486-21-5
SMILES : CC1CC(S)C(C)O1
CHEM : 2,5-dimethyltetrahydrofuran-3-thiol
MOL FOR: C6 H12 O1 S1
MOL WT : 132.22
------------------------------ 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) = 1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 175.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 161 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3567
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5000.2 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 : 5.27E-006 atm-m3/mole (5.34E-001 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: 5.853E-005 atm-m3/mole (5.930E+000 Pa-m3/mole)
VP: 1.2 mm Hg (source: MPBPVP)
WS: 3.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -3.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.307
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3372
Biowin2 (Non-Linear Model) : 0.0913
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8983 (weeks )
Biowin4 (Primary Survey Model) : 3.6472 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3781
Biowin6 (MITI Non-Linear Model): 0.1807
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4180
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 145 Pa (1.09 mm Hg)
Log Koa (Koawin est ): 5.307
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-008
Octanol/air (Koa) model: 4.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-007
Mackay model : 1.65E-006
Octanol/air (Koa) model: 3.98E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.0220 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.915 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.2E-006 (Junge-Pankow, Mackay avg)
3.98E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.31 L/kg (MCI method)
Log Koc: 1.656 (MCI method)
Koc : 55.16 L/kg (Kow method)
Log Koc: 1.742 (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 = 0.751 (BCF = 5.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7704 days (HL = 0.1697 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.678 (BCF = 4.765)
Log BAF Arnot-Gobas method (upper trophic) = 0.678 (BAF = 4.765)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 5.27E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 128.9 hours (5.372 days)
Half-Life from Model Lake : 1503 hours (62.62 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.449 3.83 1000
Water 31.4 360 1000
Soil 68 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 411 hr