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CAS Num: 000078-35-3
SMILES : O=C(OC(C=C)(CCC=C(C)C)C)C(C)C
CHEM : Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ 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) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0823 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11 (Mean VP of Antoine & Grain methods)
MP (exp database): <25 deg C
BP (exp database): 229 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.9804
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5604 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 : 3.06E-003 atm-m3/mole (3.10E+002 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: 2.478E-002 atm-m3/mole (2.511E+003 Pa-m3/mole)
VP: 0.0823 mm Hg (source: MPBPVP)
WS: 0.98 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -0.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6310
Biowin2 (Non-Linear Model) : 0.8984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5996 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5310
Biowin6 (MITI Non-Linear Model): 0.4662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1321
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 10.3 Pa (0.0776 mm Hg)
Log Koa (Koawin est ): 6.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.9E-007
Octanol/air (Koa) model: 3.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.05E-005
Mackay model : 2.32E-005
Octanol/air (Koa) model: 3.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.1371 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.096 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.68E-005 (Junge-Pankow, Mackay avg)
3.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1290 L/kg (MCI method)
Log Koc: 3.111 (MCI method)
Koc : 6182 L/kg (Kow method)
Log Koc: 3.791 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.668E-002 L/mol-sec
Kb Half-Life at pH 8: 1.317 years
Kb Half-Life at pH 7: 13.170 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.161 (BCF = 1448 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0658 days (HL = 0.8595 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.536 (BCF = 343.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.540 (BAF = 346.5)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 0.00306 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.815 hours
Half-Life from Model Lake : 145.4 hours (6.058 days)
Removal In Wastewater Treatment:
Total removal: 88.00 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 78.43 percent
Total to Air: 8.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0959 0.494 1000
Water 16.3 900 1000
Soil 82.5 1.8e+003 1000
Sediment 1.16 8.1e+003 0
Persistence Time: 509 hr