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CAS Num: 007774-47-2
SMILES : O=C(OC(C1)(CCCC)CCCC)C1
CHEM : 2(3H)-Furanone, 5,5-dibutyldihydro-
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000934 (Modified Grain method)
VP (Pa, 25 deg C) : 0.124 (Modified Grain method)
Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method)
: 0.211 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 44.73
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.438 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)
Group Method: 3.08E-004 atm-m3/mole (3.12E+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: 5.449E-006 atm-m3/mole (5.521E-001 Pa-m3/mole)
VP: 0.000934 mm Hg (source: MPBPVP)
WS: 44.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.903
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8602
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2857 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1753 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8703
Biowin6 (MITI Non-Linear Model): 0.9390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2050
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): 0.211 Pa (0.00158 mm Hg)
Log Koa (Koawin est ): 4.903
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-005
Octanol/air (Koa) model: 1.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000514
Mackay model : 0.00114
Octanol/air (Koa) model: 1.57E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4167 E-12 cm3/molecule-sec
Half-Life = 1.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000826 (Junge-Pankow, Mackay avg)
1.57E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 641.5 L/kg (MCI method)
Log Koc: 2.807 (MCI method)
Koc : 632.4 L/kg (Kow method)
Log Koc: 2.801 (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 = 1.984 (BCF = 96.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1291 days (HL = 0.07428 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.465 (BCF = 29.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.465 (BAF = 29.18)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.114 hours
Half-Life from Model Lake : 163 hours (6.79 days)
Removal In Wastewater Treatment:
Total removal: 23.46 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 12.33 percent
Total to Air: 10.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.62 27.3 1000
Water 22.6 208 1000
Soil 72.4 416 1000
Sediment 0.395 1.87e+003 0
Persistence Time: 262 hr