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CAS Num: 072257-53-5
SMILES : O=C(OC(C(OC(C1C2)(C)C)(C2)C)C1)C
CHEM : 2-Oxabicyclo 2.2.2 octan-6-ol, 1,3,3-trimethyl-, acetate
MOL FOR: C12 H20 O3
MOL WT : 212.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0148 (Modified Grain method)
VP (Pa, 25 deg C) : 1.98 (Modified Grain method)
Subcooled liquid VP: 0.0259 mm Hg (25 deg C, Mod-Grain method)
: 3.45 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 227.4
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 865.28 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.85E-007 atm-m3/mole (4.91E-002 Pa-m3/mole)
Group Method: 8.10E-008 atm-m3/mole (8.21E-003 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: 1.818E-005 atm-m3/mole (1.842E+000 Pa-m3/mole)
VP: 0.0148 mm Hg (source: MPBPVP)
WS: 227 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -4.703 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.303
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1054
Biowin2 (Non-Linear Model) : 0.0572
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4373 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4538 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6467
Biowin6 (MITI Non-Linear Model): 0.5156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5172
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): 3.45 Pa (0.0259 mm Hg)
Log Koa (Koawin est ): 7.303
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.69E-007
Octanol/air (Koa) model: 4.93E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.14E-005
Mackay model : 6.95E-005
Octanol/air (Koa) model: 0.000394
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9524 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.017 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.04E-005 (Junge-Pankow, Mackay avg)
0.000394 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.58 L/kg (MCI method)
Log Koc: 1.994 (MCI method)
Koc : 161.1 L/kg (Kow method)
Log Koc: 2.207 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.383 (BCF = 24.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7209 days (HL = 0.1902 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.425 (BCF = 26.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.425 (BAF = 26.62)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 4.85E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1760 hours (73.35 days)
Half-Life from Model Lake : 1.933E+004 hours (805.3 days)
Removal In Wastewater Treatment:
Total removal: 3.44 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.362 8.03 1000
Water 24.2 900 1000
Soil 75.3 1.8e+003 1000
Sediment 0.161 8.1e+003 0
Persistence Time: 937 hr