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CAS Num: 000706-14-9
SMILES : O=C(OC(C1)CCCCCC)C1
CHEM : 2(3H)-Furanone, 5-hexyldihydro-
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 2.57
Log Kow (Exper. database match) = 2.72
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 281.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00512 (Modified Grain method)
VP (Pa, 25 deg C) : 0.683 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 291.6
log Kow used: 2.72 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 72.361 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)
Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 3.933E-006 atm-m3/mole (3.985E-001 Pa-m3/mole)
VP: 0.00512 mm Hg (source: MPBPVP)
WS: 292 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (exp database)
Log Kaw used: -1.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9491
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1001 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8488
Biowin6 (MITI Non-Linear Model): 0.9287
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5400
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): 0.683 Pa (0.00512 mm Hg)
Log Koa (Koawin est ): 4.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39E-006
Octanol/air (Koa) model: 5.61E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000159
Mackay model : 0.000351
Octanol/air (Koa) model: 4.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1060 E-12 cm3/molecule-sec
Half-Life = 0.963 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000255 (Junge-Pankow, Mackay avg)
4.49E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 231.2 L/kg (Kow method)
Log Koc: 2.364 (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 = 1.462 (BCF = 28.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2929 days (HL = 0.05094 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.167 (BCF = 14.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.167 (BAF = 14.69)
log Kow used: 2.72 (expkow database)
Volatilization from Water:
Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.528 hours
Half-Life from Model Lake : 158.8 hours (6.617 days)
Removal In Wastewater Treatment:
Total removal: 13.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.55 percent
Total to Air: 9.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.4 23.1 1000
Water 24.8 208 1000
Soil 70.6 416 1000
Sediment 0.204 1.87e+003 0
Persistence Time: 249 hr