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CAS Number: 90243-45-1
SMILES : CCCC1CCOC(S1)C
CHEM : (2S,4S)-2-methyl-4-propyl-1,3-oxathiane
MOL FOR: C8 H16 O1 S1
MOL WT : 160.28
------------------------------ 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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.226 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 672.1
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1563.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-005 atm-m3/mole (1.69E+000 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: 7.092E-005 atm-m3/mole (7.185E+000 Pa-m3/mole)
VP: 0.226 mm Hg (source: MPBPVP)
WS: 672 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -3.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.516
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3239
Biowin2 (Non-Linear Model) : 0.0632
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8363 (weeks )
Biowin4 (Primary Survey Model) : 3.6068 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4008
Biowin6 (MITI Non-Linear Model): 0.2504
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3105
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): 27.7 Pa (0.208 mm Hg)
Log Koa (Koawin est ): 5.516
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-007
Octanol/air (Koa) model: 8.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.91E-006
Mackay model : 8.65E-006
Octanol/air (Koa) model: 6.44E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.8235 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.981 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.28E-006 (Junge-Pankow, Mackay avg)
6.44E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.3 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 136.3 L/kg (Kow method)
Log Koc: 2.134 (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 = 1.217 (BCF = 16.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4929 days (HL = 0.3215 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.301 (BCF = 20)
Log BAF Arnot-Gobas method (upper trophic) = 1.301 (BAF = 20)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 1.67E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 45.68 hours (1.903 days)
Half-Life from Model Lake : 604.4 hours (25.19 days)
Removal In Wastewater Treatment:
Total removal: 3.63 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 percent
Total to Air: 0.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.227 1.96 1000
Water 26.2 360 1000
Soil 73.4 720 1000
Sediment 0.226 3.24e+003 0
Persistence Time: 435 hr