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CAS Number: 5161-17-1
SMILES : S(CCC1C)CC1
CHEM : 2H-THIOPYRAN, TETRAHYDRO-4-METHYL-
MOL FOR: C6 H12 S1
MOL WT : 116.22
------------------------------ 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) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 147.19 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.68 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 358 (Mean VP of Antoine & Grain methods)
MP (exp database): -28 deg C
BP (exp database): 158.6 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 514.6
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1101.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-003 atm-m3/mole (1.09E+002 Pa-m3/mole)
Group Method: 5.73E-004 atm-m3/mole (5.81E+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: 7.964E-004 atm-m3/mole (8.070E+001 Pa-m3/mole)
VP: 2.68 mm Hg (source: MPBPVP)
WS: 515 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -1.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6922
Biowin2 (Non-Linear Model) : 0.7955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9423 (weeks )
Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4581
Biowin6 (MITI Non-Linear Model): 0.5016
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3159
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0352
BioHC Half-Life (days) : 10.8436
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 325 Pa (2.44 mm Hg)
Log Koa (Koawin est ): 4.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E-009
Octanol/air (Koa) model: 2.79E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.33E-007
Mackay model : 7.38E-007
Octanol/air (Koa) model: 2.23E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5500 E-12 cm3/molecule-sec
Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.024 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.35E-007 (Junge-Pankow, Mackay avg)
2.23E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 220.3 L/kg (Kow method)
Log Koc: 2.343 (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 = 1.447 (BCF = 27.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3633 days (HL = 0.4332 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.607 (BCF = 40.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.607 (BAF = 40.47)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.202 hours
Half-Life from Model Lake : 114.4 hours (4.767 days)
Removal In Wastewater Treatment:
Total removal: 22.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.24 percent
Total to Air: 19.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.21 10 1000
Water 23.1 360 1000
Soil 74.4 720 1000
Sediment 0.248 3.24e+003 0
Persistence Time: 318 hr