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CAS Number: 57-57-8
SMILES : O=C(OC1)C1
CHEM : 2-Oxetanone
MOL FOR: C3 H4 O2
MOL WT : 72.06
------------------------------ 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) = -0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 153.54 (Adapted Stein & Brown method)
Melting Pt (deg C): -52.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 305 (Mean VP of Antoine & Grain methods)
MP (exp database): -33.4 deg C
BP (exp database): 162 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.453e+005
log Kow used: -0.80 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.7e+005 mg/L (25 deg C)
Exper. Ref: DEAN,JA (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0496e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.73E-005 atm-m3/mole (7.83E+000 Pa-m3/mole)
Group Method: 1.28E-005 atm-m3/mole (1.30E+000 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: 3.365E-007 atm-m3/mole (3.409E-002 Pa-m3/mole)
VP: 2.29 mm Hg (source: MPBPVP)
WS: 6.45E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.80 (KowWin est)
Log Kaw used: -2.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8874
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1801 (weeks )
Biowin4 (Primary Survey Model) : 3.9727 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8809
Biowin6 (MITI Non-Linear Model): 0.9666
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7679
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): 277 Pa (2.08 mm Hg)
Log Koa (Koawin est ): 1.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-008
Octanol/air (Koa) model: 1.23E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.91E-007
Mackay model : 8.65E-007
Octanol/air (Koa) model: 9.84E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6144 E-12 cm3/molecule-sec
Half-Life = 17.409 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.28E-007 (Junge-Pankow, Mackay avg)
9.84E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.554 L/kg (MCI method)
Log Koc: 0.551 (MCI method)
Koc : 2.612 L/kg (Kow method)
Log Koc: 0.417 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5348 days (HL = 0.002918 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8961)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8961)
log Kow used: -0.80 (estimated)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 39.69 hours (1.654 days)
Half-Life from Model Lake : 504.2 hours (21.01 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 0.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.82 418 1000
Water 41.7 360 1000
Soil 49.4 720 1000
Sediment 0.0826 3.24e+003 0
Persistence Time: 367 hr