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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