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CAS Number: 15456-70-9
SMILES : CCCCC=CCCCC1CCCC(=O)O1
CHEM : 6-[(Z)-non-4-enyl]oxan-2-one
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000159 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0212 (Modified Grain method)
Subcooled liquid VP: 0.0002 mm Hg (25 deg C, Mod-Grain method)
: 0.0267 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.719
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4114 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-003 atm-m3/mole (1.56E+002 Pa-m3/mole)
Group Method: 2.50E-004 atm-m3/mole (2.54E+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: 6.986E-006 atm-m3/mole (7.078E-001 Pa-m3/mole)
VP: 0.000159 mm Hg (source: MPBPVP)
WS: 6.72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.524
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9234
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1419 (weeks )
Biowin4 (Primary Survey Model) : 4.0221 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7694
Biowin6 (MITI Non-Linear Model): 0.8493
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2989
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): 0.0267 Pa (0.0002 mm Hg)
Log Koa (Koawin est ): 5.524
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 8.2E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00405
Mackay model : 0.00892
Octanol/air (Koa) model: 6.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.1312 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.7312 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00648 (Junge-Pankow, Mackay avg)
6.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2412 L/kg (MCI method)
Log Koc: 3.382 (MCI method)
Koc : 1774 L/kg (Kow method)
Log Koc: 3.249 (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 = 2.515 (BCF = 327.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6228 days (HL = 0.2383 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.988 (BCF = 97.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.988 (BAF = 97.26)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 0.00025 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.036 hours
Half-Life from Model Lake : 180.5 hours (7.522 days)
Removal In Wastewater Treatment:
Total removal: 50.41 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 44.40 percent
Total to Air: 5.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.194 1.33 1000
Water 18.8 360 1000
Soil 79.6 720 1000
Sediment 1.46 3.24e+003 0
Persistence Time: 425 hr