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CAS Number: 26486-21-5


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

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