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CAS Num: 061099-53-4
SMILES : O=C(OC(C1)C(CCC=C(C)C)C)C1
CHEM : 2(3H)-Furanone, 5-(1,5-dimethyl-4-hexenyl)dihydro-
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00163 (Modified Grain method)
VP (Pa, 25 deg C) : 0.217 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 67.16
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.865 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-003 atm-m3/mole (1.04E+002 Pa-m3/mole)
Group Method: 1.31E-004 atm-m3/mole (1.33E+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: 6.268E-006 atm-m3/mole (6.352E-001 Pa-m3/mole)
VP: 0.00163 mm Hg (source: MPBPVP)
WS: 67.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -1.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8283
Biowin2 (Non-Linear Model) : 0.9866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
Biowin4 (Primary Survey Model) : 3.7935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5794
Biowin6 (MITI Non-Linear Model): 0.6212
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3812
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): 0.217 Pa (0.00163 mm Hg)
Log Koa (Koawin est ): 4.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-005
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000498
Mackay model : 0.0011
Octanol/air (Koa) model: 9.75E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.9739 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.324 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000801 (Junge-Pankow, Mackay avg)
9.75E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 548.7 L/kg (MCI method)
Log Koc: 2.739 (MCI method)
Koc : 496.5 L/kg (Kow method)
Log Koc: 2.696 (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 = 1.856 (BCF = 71.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8851 days (HL = 0.1303 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.641 (BCF = 43.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.641 (BAF = 43.74)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 0.000131 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.691 hours
Half-Life from Model Lake : 201.4 hours (8.391 days)
Removal In Wastewater Treatment:
Total removal: 14.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.10 percent
Total to Air: 5.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0752 0.515 1000
Water 21.4 360 1000
Soil 78 720 1000
Sediment 0.455 3.24e+003 0
Persistence Time: 417 hr