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CAS Number: 2144-41-4
SMILES : O1C(C)CCC1C
CHEM : cis-2,5-Dimethyltetrahydrofuran
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.77
Log Kow (Exper. database match) = 1.22
Exper. Ref: FUNASAKI,N ET AL. (1985)
Log Kow (Exper. database match) = 1.34
Exper. Ref: FUNASAKI,N ET AL. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 104.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 36.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.85E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8378
log Kow used: 1.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.18e+005 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14563 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-004 atm-m3/mole (1.51E+001 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: 5.726E-004 atm-m3/mole (5.802E+001 Pa-m3/mole)
VP: 36.4 mm Hg (source: MPBPVP)
WS: 8.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (exp database)
Log Kaw used: -2.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3525
Biowin2 (Non-Linear Model) : 0.1367
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9692 (weeks )
Biowin4 (Primary Survey Model) : 3.6935 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4808
Biowin6 (MITI Non-Linear Model): 0.4452
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2586
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): 4.6E+003 Pa (34.5 mm Hg)
Log Koa (Koawin est ): 3.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-010
Octanol/air (Koa) model: 8.81E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-008
Mackay model : 5.22E-008
Octanol/air (Koa) model: 7.05E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7747 E-12 cm3/molecule-sec
Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.79E-008 (Junge-Pankow, Mackay avg)
7.05E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.67 L/kg (MCI method)
Log Koc: 1.442 (MCI method)
Koc : 37.64 L/kg (Kow method)
Log Koc: 1.576 (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 = 0.551 (BCF = 3.557 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6974 days (HL = 0.2007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.466 (BCF = 2.925)
Log BAF Arnot-Gobas method (upper trophic) = 0.466 (BAF = 2.925)
log Kow used: 1.34 (expkow database)
Volatilization from Water:
Henry LC: 0.000149 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.954 hours
Half-Life from Model Lake : 138 hours (5.748 days)
Removal In Wastewater Treatment:
Total removal: 8.71 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 6.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.91 12.4 1000
Water 34.9 360 1000
Soil 62.1 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 282 hr