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CAS Number: 94133-57-0
SMILES : CCCCCC=CC=CCOC(=O)C(C)C
CHEM : [(2Z,4E)-deca-2,4-dienyl] 2-methylpropanoate
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) = 5.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00522 (Modified Grain method)
VP (Pa, 25 deg C) : 0.696 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.027
log Kow used: 5.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4677 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 : 2.49E-003 atm-m3/mole (2.53E+002 Pa-m3/mole)
Group Method: 1.02E-003 atm-m3/mole (1.03E+002 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: 1.500E-003 atm-m3/mole (1.520E+002 Pa-m3/mole)
VP: 0.00522 mm Hg (source: MPBPVP)
WS: 1.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.27 (KowWin est)
Log Kaw used: -0.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.262
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) : 0.6108
Biowin6 (MITI Non-Linear Model): 0.6716
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1215
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): 0.696 Pa (0.00522 mm Hg)
Log Koa (Koawin est ): 6.262
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.31E-006
Octanol/air (Koa) model: 4.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000156
Mackay model : 0.000345
Octanol/air (Koa) model: 3.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.7214 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.857 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00025 (Junge-Pankow, Mackay avg)
3.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2027 L/kg (MCI method)
Log Koc: 3.307 (MCI method)
Koc : 5950 L/kg (Kow method)
Log Koc: 3.775 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec
Kb Half-Life at pH 8: 63.971 days
Kb Half-Life at pH 7: 1.751 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.145 (BCF = 1397 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1581 days (HL = 0.6948 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.447 (BCF = 279.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.449 (BAF = 281.3)
log Kow used: 5.27 (estimated)
Volatilization from Water:
Henry LC: 0.00102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.388 hours
Half-Life from Model Lake : 151.6 hours (6.319 days)
Removal In Wastewater Treatment:
Total removal: 85.84 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 81.31 percent
Total to Air: 3.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.104 0.572 1000
Water 17.5 360 1000
Soil 81.3 720 1000
Sediment 1.15 3.24e+003 0
Persistence Time: 389 hr