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CAS Num: 007011-83-8
SMILES : O=C(OC(C1)(CCCCCC)C)C1
CHEM : 2(3H)-Furanone, 5-hexyldihydro-5-methyl-
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 3.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 289.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00299 (Modified Grain method)
VP (Pa, 25 deg C) : 0.399 (Modified Grain method)
Subcooled liquid VP: 0.00348 mm Hg (25 deg C, Mod-Grain method)
: 0.464 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 138.1
log Kow used: 3.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.403 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)
Group Method: 2.18E-004 atm-m3/mole (2.21E+001 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: 5.250E-006 atm-m3/mole (5.319E-001 Pa-m3/mole)
VP: 0.00299 mm Hg (source: MPBPVP)
WS: 138 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.02 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.536
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7585
Biowin2 (Non-Linear Model) : 0.9900
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0184 (weeks )
Biowin4 (Primary Survey Model) : 3.9265 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8626
Biowin6 (MITI Non-Linear Model): 0.9376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0868
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): 0.464 Pa (0.00348 mm Hg)
Log Koa (Koawin est ): 4.536
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.47E-006
Octanol/air (Koa) model: 8.43E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000233
Mackay model : 0.000517
Octanol/air (Koa) model: 6.75E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2679 E-12 cm3/molecule-sec
Half-Life = 1.294 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000375 (Junge-Pankow, Mackay avg)
6.75E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 327.3 L/kg (MCI method)
Log Koc: 2.515 (MCI method)
Koc : 338.8 L/kg (Kow method)
Log Koc: 2.530 (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 = 1.660 (BCF = 45.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3024 days (HL = 0.04984 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.242 (BCF = 17.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.242 (BAF = 17.48)
log Kow used: 3.02 (estimated)
Volatilization from Water:
Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.031 hours
Half-Life from Model Lake : 168.7 hours (7.03 days)
Removal In Wastewater Treatment:
Total removal: 14.60 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.44 percent
Total to Air: 9.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.57 31.1 1000
Water 21 360 1000
Soil 75.1 720 1000
Sediment 0.293 3.24e+003 0
Persistence Time: 401 hr