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CAS Number: 92015-65-1
SMILES : CC1C(=O)OC2CC(C)CCC12
CHEM : 3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-benzofuran-2-one
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) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 276.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0064 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.853 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1518
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 200.33 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-004 atm-m3/mole (2.51E+001 Pa-m3/mole)
Group Method: 6.14E-005 atm-m3/mole (6.23E+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: 9.333E-007 atm-m3/mole (9.457E-002 Pa-m3/mole)
VP: 0.0064 mm Hg (source: MPBPVP)
WS: 1.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -1.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.884
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8416
Biowin2 (Non-Linear Model) : 0.9910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9676 (weeks )
Biowin4 (Primary Survey Model) : 3.8340 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6651
Biowin6 (MITI Non-Linear Model): 0.5856
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6466
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): 0.891 Pa (0.00668 mm Hg)
Log Koa (Koawin est ): 3.884
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.37E-006
Octanol/air (Koa) model: 1.88E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000122
Mackay model : 0.000269
Octanol/air (Koa) model: 1.5E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2981 E-12 cm3/molecule-sec
Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.652 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000196 (Junge-Pankow, Mackay avg)
1.5E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.9 L/kg (MCI method)
Log Koc: 2.265 (MCI method)
Koc : 80.34 L/kg (Kow method)
Log Koc: 1.905 (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 v3.00):
Log BCF from regression-based method = 0.915 (BCF = 8.231 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6704 days (HL = 0.2136 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.892 (BCF = 7.798)
Log BAF Arnot-Gobas method (upper trophic) = 0.892 (BAF = 7.798)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.69 hours
Half-Life from Model Lake : 258.1 hours (10.76 days)
Removal In Wastewater Treatment:
Total removal: 5.25 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 3.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.07 19.3 1000
Water 24.4 360 1000
Soil 73.3 720 1000
Sediment 0.219 3.24e+003 0
Persistence Time: 422 hr