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CAS Number: 15045-43-9
SMILES : O1C(C)(C)CCC1(C)C
CHEM : 2,2,5,5-Tetramethyl-tetrahydrofuran
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.68
Log Kow (Exper. database match) = 2.06
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 126.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 26.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.51E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 112 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1627
log Kow used: 2.06 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3390.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-004 atm-m3/mole (2.65E+001 Pa-m3/mole)
Group Method: 4.77E-004 atm-m3/mole (4.83E+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: 2.727E-003 atm-m3/mole (2.763E+002 Pa-m3/mole)
VP: 26.3 mm Hg (source: MPBPVP)
WS: 1.63E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (exp database)
Log Kaw used: -1.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.030
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0287
Biowin2 (Non-Linear Model) : 0.0034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4829 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3461 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5085
Biowin6 (MITI Non-Linear Model): 0.5164
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6479
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): 3.31E+003 Pa (24.8 mm Hg)
Log Koa (Koawin est ): 4.030
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-010
Octanol/air (Koa) model: 2.63E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.28E-008
Mackay model : 7.26E-008
Octanol/air (Koa) model: 2.1E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0507 E-12 cm3/molecule-sec
Half-Life = 1.517 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.204 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.27E-008 (Junge-Pankow, Mackay avg)
2.1E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 58.71 L/kg (MCI method)
Log Koc: 1.769 (MCI method)
Koc : 94.18 L/kg (Kow method)
Log Koc: 1.974 (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 v3.01):
Log BCF from regression-based method = 1.026 (BCF = 10.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6799 days (HL = 0.209 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.028 (BCF = 10.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.028 (BAF = 10.66)
log Kow used: 2.06 (expkow database)
Volatilization from Water:
Henry LC: 0.000262 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.686 hours
Half-Life from Model Lake : 135.2 hours (5.632 days)
Removal In Wastewater Treatment:
Total removal: 13.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 10.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.38 36.4 1000
Water 28.9 900 1000
Soil 65.6 1.8e+003 1000
Sediment 0.136 8.1e+003 0
Persistence Time: 430 hr