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CAS Number: 38284-11-6
SMILES : CC1(CC(=O)C2C(C1(=O))(O2)C)C
CHEM : 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ 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) = 0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0101 (Modified Grain method)
VP (Pa, 25 deg C) : 1.35 (Modified Grain method)
Subcooled liquid VP: 0.0257 mm Hg (25 deg C, Mod-Grain method)
: 3.42 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.101e+004
log Kow used: 0.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6751e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-009 atm-m3/mole (2.85E-004 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: 2.030E-007 atm-m3/mole (2.057E-002 Pa-m3/mole)
VP: 0.0101 mm Hg (source: MPBPVP)
WS: 1.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.88 (KowWin est)
Log Kaw used: -6.940 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.820
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0341
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3496 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2440 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6173
Biowin6 (MITI Non-Linear Model): 0.5481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1927
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): 3.43 Pa (0.0257 mm Hg)
Log Koa (Koawin est ): 7.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-007
Octanol/air (Koa) model: 1.62E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.16E-005
Mackay model : 7E-005
Octanol/air (Koa) model: 0.0013
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0484 E-12 cm3/molecule-sec
Half-Life = 3.509 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 42.104 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.08E-005 (Junge-Pankow, Mackay avg)
0.0013 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 51.58 L/kg (Kow method)
Log Koc: 1.712 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 5.187E-009 L/mol-sec
Ka Half-Life at pH 7: 4.234E+007 years
(Total Ka applies to epoxide(s) only)
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) = -1.1848 days (HL = 0.06534 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.474)
Log BAF Arnot-Gobas method (upper trophic) = 0.169 (BAF = 1.474)
log Kow used: 0.88 (estimated)
Volatilization from Water:
Henry LC: 2.81E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.702E+005 hours (1.126E+004 days)
Half-Life from Model Lake : 2.948E+006 hours (1.228E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0331 84.2 1000
Water 35.1 900 1000
Soil 64.8 1.8e+003 1000
Sediment 0.0838 8.1e+003 0
Persistence Time: 1.14e+003 hr