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CAS Number: 125263-70-9
SMILES : CC1=C(OC)C(=O)C(O)=C(CCCCC)O1
CHEM : Allixin [3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one]
MOL FOR: C12 H18 O4
MOL WT : 226.27
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.83E-005 (Modified Grain method)
Subcooled liquid VP: 2.57E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000343 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 40.47
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-005 atm-m3/mole (2.12E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.111E-009 atm-m3/mole (2.139E-004 Pa-m3/mole)
VP: 2.87E-007 mm Hg (source: MPBPVP)
WS: 40.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -3.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.458
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2191
Biowin2 (Non-Linear Model) : 0.0104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1176 (weeks )
Biowin4 (Primary Survey Model) : 3.8781 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5197
Biowin6 (MITI Non-Linear Model): 0.3527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3900
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): 0.000343 Pa (2.57E-006 mm Hg)
Log Koa (Koawin est ): 6.458
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00875
Octanol/air (Koa) model: 7.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.24
Mackay model : 0.412
Octanol/air (Koa) model: 5.64E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.9466 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.352 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.824999 E-17 cm3/molecule-sec
Half-Life = 0.168 Days (at 7E11 mol/cm3)
Half-Life = 4.030 Hrs
Fraction sorbed to airborne particulates (phi):
0.326 (Junge-Pankow, Mackay avg)
5.64E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 253 L/kg (Kow method)
Log Koc: 2.403 (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 v3.01):
Log BCF from regression-based method = 1.905 (BCF = 80.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4969 days (HL = 0.3185 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.945 (BCF = 88.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.945 (BAF = 88.1)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 2.09E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.67 hours (1.82 days)
Half-Life from Model Lake : 602.6 hours (25.11 days)
Removal In Wastewater Treatment:
Total removal: 11.73 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.54 percent
Total to Air: 1.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.27 1.62 1000
Water 40.2 360 1000
Soil 59.5 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 341 hr