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CAS Number: 1955-45-9
SMILES : O=C(OC1)C1(C)C
CHEM : 2-Oxetanone, 3,3-dimethyl-
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 0.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 178.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 136 (Mean VP of Antoine & Grain methods)
BP (exp database): 58 @ 15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.01e+005
log Kow used: 0.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18826 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Lactones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-004 atm-m3/mole (1.38E+001 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: 1.330E-006 atm-m3/mole (1.348E-001 Pa-m3/mole)
VP: 1.02 mm Hg (source: MPBPVP)
WS: 1.01E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.07 (KowWin est)
Log Kaw used: -2.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6901
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9060 (weeks )
Biowin4 (Primary Survey Model) : 3.7788 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8462
Biowin6 (MITI Non-Linear Model): 0.9402
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3945
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): 124 Pa (0.929 mm Hg)
Log Koa (Koawin est ): 2.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42E-008
Octanol/air (Koa) model: 5.19E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.75E-007
Mackay model : 1.94E-006
Octanol/air (Koa) model: 4.15E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.8492 E-12 cm3/molecule-sec
Half-Life = 12.595 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.41E-006 (Junge-Pankow, Mackay avg)
4.15E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.578 L/kg (MCI method)
Log Koc: 0.933 (MCI method)
Koc : 7.911 L/kg (Kow method)
Log Koc: 0.898 (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) = -2.2435 days (HL = 0.005708 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9164)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9164)
log Kow used: 0.07 (estimated)
Volatilization from Water:
Henry LC: 0.000136 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.329 hours
Half-Life from Model Lake : 142 hours (5.918 days)
Removal In Wastewater Treatment:
Total removal: 8.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.66 percent
Total to Air: 6.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16.4 302 1000
Water 38.4 360 1000
Soil 45.2 720 1000
Sediment 0.0841 3.24e+003 0
Persistence Time: 280 hr