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CAS Number: 61759-64-6
SMILES : CC(=CCCC(=CCOC(=O)CC(=O)C)C)C
CHEM : 3,7-dimethylocta-2,6-dienyl 3-oxobutanoate
MOL FOR: C14 H22 O3
MOL WT : 238.33
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000809 (Modified Grain method)
VP (Pa, 25 deg C) : 0.108 (Modified Grain method)
Subcooled liquid VP: 0.00107 mm Hg (25 deg C, Mod-Grain method)
: 0.143 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 33.71
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 232.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-006 atm-m3/mole (1.65E-001 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: 7.526E-006 atm-m3/mole (7.626E-001 Pa-m3/mole)
VP: 0.000809 mm Hg (source: MPBPVP)
WS: 33.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -4.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8151
Biowin2 (Non-Linear Model) : 0.9627
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7902 (weeks )
Biowin4 (Primary Survey Model) : 3.7106 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6763
Biowin6 (MITI Non-Linear Model): 0.6852
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2547
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): 0.143 Pa (0.00107 mm Hg)
Log Koa (Koawin est ): 7.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E-005
Octanol/air (Koa) model: 9.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000759
Mackay model : 0.00168
Octanol/air (Koa) model: 0.000756
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.3192 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.720 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00122 (Junge-Pankow, Mackay avg)
0.000756 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 199.1 L/kg (MCI method)
Log Koc: 2.299 (MCI method)
Koc : 873.5 L/kg (Kow method)
Log Koc: 2.941 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.546E+000 L/mol-sec
Kb Half-Life at pH 8: 5.190 days
Kb Half-Life at pH 7: 51.902 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.916 (BCF = 82.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7666 days (HL = 0.1712 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.755 (BCF = 56.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.755 (BAF = 56.83)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 1.63E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 556.1 hours (23.17 days)
Half-Life from Model Lake : 6196 hours (258.2 days)
Removal In Wastewater Treatment:
Total removal: 11.22 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.97 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0286 0.262 1000
Water 26.6 360 1000
Soil 73.1 720 1000
Sediment 0.253 3.24e+003 0
Persistence Time: 446 hr