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CAS Number: 5286-38-4
SMILES : O=C(C(O1)C1(CC2)C)C2C(C)C
CHEM : 7-Oxabicyclo 4.1.0 heptan-2-one, 6-methyl-3-(1-methylethyl)-
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.113 (Modified Grain method)
VP (Pa, 25 deg C) : 15.1 (Modified Grain method)
Subcooled liquid VP: 0.133 mm Hg (25 deg C, Mod-Grain method)
: 17.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 213.5
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10423 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-006 atm-m3/mole (1.40E-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: 1.172E-004 atm-m3/mole (1.187E+001 Pa-m3/mole)
VP: 0.113 mm Hg (source: MPBPVP)
WS: 214 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -4.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1430
Biowin2 (Non-Linear Model) : 0.0068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4196 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4134
Biowin6 (MITI Non-Linear Model): 0.2625
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7130
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): 17.7 Pa (0.133 mm Hg)
Log Koa (Koawin est ): 7.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-007
Octanol/air (Koa) model: 3.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-006
Mackay model : 1.35E-005
Octanol/air (Koa) model: 0.00027
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7004 E-12 cm3/molecule-sec
Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.515 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.82E-006 (Junge-Pankow, Mackay avg)
0.00027 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.86 L/kg (MCI method)
Log Koc: 1.489 (MCI method)
Koc : 425.2 L/kg (Kow method)
Log Koc: 2.629 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.154E-005 L/mol-sec
Ka Half-Life at pH 7: 1.020E+004 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.574 (BCF = 37.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1726 days (HL = 0.672 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.802 (BCF = 63.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.802 (BAF = 63.35)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 1.38E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 551.6 hours (22.98 days)
Half-Life from Model Lake : 6126 hours (255.3 days)
Removal In Wastewater Treatment:
Total removal: 4.93 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.718 13 1000
Water 33.4 900 1000
Soil 65.8 1.8e+003 1000
Sediment 0.113 8.1e+003 0
Persistence Time: 771 hr