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CAS Number: 110-87-2
SMILES : O(C=CCC1)C1
CHEM : 2H-Pyran, 3,4-dihydro-
MOL FOR: C5 H8 O1
MOL WT : 84.12
------------------------------ 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) = 1.21
Log Kow (Exper. database match) = 0.69
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 99.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 76.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.01E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -70 deg C
BP (exp database): 86 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.306e+004
log Kow used: 0.69 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53333 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.26E-003 atm-m3/mole (5.33E+002 Pa-m3/mole)
Group Method: 7.56E-004 atm-m3/mole (7.66E+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: 2.548E-004 atm-m3/mole (2.582E+001 Pa-m3/mole)
VP: 76.1 mm Hg (source: MPBPVP)
WS: 3.31E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.69 (exp database)
Log Kaw used: -0.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.357
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3601
Biowin2 (Non-Linear Model) : 0.1659
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5349
Biowin6 (MITI Non-Linear Model): 0.6806
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0717
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.79E+003 Pa (73.4 mm Hg)
Log Koa (Koawin est ): 1.357
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-010
Octanol/air (Koa) model: 5.58E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-008
Mackay model : 2.45E-008
Octanol/air (Koa) model: 4.47E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.4975 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.501 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
1.78E-008 (Junge-Pankow, Mackay avg)
4.47E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.59 L/kg (MCI method)
Log Koc: 1.292 (MCI method)
Koc : 16.45 L/kg (Kow method)
Log Koc: 1.216 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0775 days (HL = 0.08366 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.292)
Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.292)
log Kow used: 0.69 (expkow database)
Volatilization from Water:
Henry LC: 0.000756 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.646 hours
Half-Life from Model Lake : 94.86 hours (3.953 days)
Removal In Wastewater Treatment:
Total removal: 25.79 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.40 percent
Total to Air: 24.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 1.85 1000
Water 53.1 360 1000
Soil 45.3 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 138 hr