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CAS Number: 1613-51-0

SMILES : S(CCC1)CC1

CHEM : 2H-THIOPYRAN, TETRAHYDRO-

MOL FOR: C5 H10 S1

MOL WT : 102.20

------------------------------ 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) = 2.28

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

Boiling Pt (deg C): 131.22 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.85 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 780 (Mean VP of Antoine & Grain methods)

MP (exp database): 19 deg C

BP (exp database): 141.8 deg C

VP (exp database): 7.86E+00 mm Hg (1.05E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1301

log Kow used: 2.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3200.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.11E-004 atm-m3/mole (8.21E+001 Pa-m3/mole)

Group Method: 3.38E-004 atm-m3/mole (3.42E+001 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: 6.047E-004 atm-m3/mole (6.127E+001 Pa-m3/mole)

VP: 5.85 mm Hg (source: MPBPVP)

WS: 1.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.28 (KowWin est)

Log Kaw used: -1.479 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.759

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6989

Biowin2 (Non-Linear Model) : 0.8260

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9733 (weeks )

Biowin4 (Primary Survey Model) : 3.7003 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5067

Biowin6 (MITI Non-Linear Model): 0.6809

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2360

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.1936

BioHC Half-Life (days) : 15.6174

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.05E+003 Pa (7.86 mm Hg)

Log Koa (Koawin est ): 3.759

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

Mackay model : 2.86E-009

Octanol/air (Koa) model: 1.41E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.03E-007

Mackay model : 2.29E-007

Octanol/air (Koa) model: 1.13E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.8607 E-12 cm3/molecule-sec

Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.379 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.66E-007 (Junge-Pankow, Mackay avg)

1.13E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 145.8 L/kg (MCI method)

Log Koc: 2.164 (MCI method)

Koc : 95.15 L/kg (Kow method)

Log Koc: 1.978 (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 = 1.171 (BCF = 14.84 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6171 days (HL = 0.2415 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.219 (BCF = 16.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.55)

log Kow used: 2.28 (estimated)

Volatilization from Water:

Henry LC: 0.000338 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.783 hours

Half-Life from Model Lake : 115.1 hours (4.797 days)

Removal In Wastewater Treatment:

Total removal: 15.66 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.26 percent

Total to Air: 13.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.22 10.8 1000

Water 24.6 360 1000

Soil 73 720 1000

Sediment 0.186 3.24e+003 0

Persistence Time: 325 hr

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