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CAS Number: 59323-81-8
SMILES : CCCC1CCOC(CCCCC)S1
CHEM : 2-pentyl-4-propyl-1,3-oxathiane
MOL FOR: C12 H24 O1 S1
MOL WT : 216.38
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.003 (Modified Grain method)
VP (Pa, 25 deg C) : 0.4 (Modified Grain method)
Subcooled liquid VP: 0.00561 mm Hg (25 deg C, Mod-Grain method)
: 0.748 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.442
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.011 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.19E-005 atm-m3/mole (5.26E+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: 1.148E-004 atm-m3/mole (1.163E+001 Pa-m3/mole)
VP: 0.003 mm Hg (source: MPBPVP)
WS: 7.44 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -2.673 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.983
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4056
Biowin2 (Non-Linear Model) : 0.1612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0107 (weeks )
Biowin4 (Primary Survey Model) : 3.7949 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4315
Biowin6 (MITI Non-Linear Model): 0.2693
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0968
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): 0.748 Pa (0.00561 mm Hg)
Log Koa (Koawin est ): 6.983
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.01E-006
Octanol/air (Koa) model: 2.36E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000145
Mackay model : 0.000321
Octanol/air (Koa) model: 0.000189
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 157.4417 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.815 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000233 (Junge-Pankow, Mackay avg)
0.000189 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2024 L/kg (MCI method)
Log Koc: 3.306 (MCI method)
Koc : 1654 L/kg (Kow method)
Log Koc: 3.218 (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 = 2.513 (BCF = 326.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0979 days (HL = 1.253 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.626 (BCF = 423.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.627 (BAF = 423.8)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 5.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.1 hours
Half-Life from Model Lake : 320.7 hours (13.36 days)
Removal In Wastewater Treatment:
Total removal: 46.84 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.98 percent
Total to Air: 1.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 1.63 1000
Water 22.1 360 1000
Soil 76.2 720 1000
Sediment 1.46 3.24e+003 0
Persistence Time: 449 hr