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CAS Num: 076649-23-5
SMILES : CC(C(=O)OCC=C(C)C)C
CHEM : Propanoic acid, 2-methyl-, 3-methyl-2-butenyl ester
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 179.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 134 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 164.4
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 868.75 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 : 9.97E-004 atm-m3/mole (1.01E+002 Pa-m3/mole)
Group Method: 7.22E-004 atm-m3/mole (7.31E+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: 1.263E-003 atm-m3/mole (1.280E+002 Pa-m3/mole)
VP: 1.01 mm Hg (source: MPBPVP)
WS: 164 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -1.390 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.480
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8474
Biowin2 (Non-Linear Model) : 0.9924
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9941 (weeks )
Biowin4 (Primary Survey Model) : 3.8513 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5977
Biowin6 (MITI Non-Linear Model): 0.7105
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4763
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): 122 Pa (0.914 mm Hg)
Log Koa (Koawin est ): 4.480
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-008
Octanol/air (Koa) model: 7.41E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.89E-007
Mackay model : 1.97E-006
Octanol/air (Koa) model: 5.93E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.6024 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.432 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.43E-006 (Junge-Pankow, Mackay avg)
5.93E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.8 L/kg (MCI method)
Log Koc: 1.928 (MCI method)
Koc : 370.4 L/kg (Kow method)
Log Koc: 2.569 (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 = 1.704 (BCF = 50.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8371 days (HL = 0.1455 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.611 (BCF = 40.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.611 (BAF = 40.81)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 0.000722 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.289 hours
Half-Life from Model Lake : 129.8 hours (5.407 days)
Removal In Wastewater Treatment:
Total removal: 28.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 5.60 percent
Total to Air: 22.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.226 0.523 1000
Water 33.7 360 1000
Soil 65.9 720 1000
Sediment 0.177 3.24e+003 0
Persistence Time: 216 hr