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CAS Number: 54702-13-5
SMILES : CCCC(=O)OCCC(=C)C
CHEM : 3-methylbut-3-enyl butanoate
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 183.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.806 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 107 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 121.9
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 242.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.44E-004 atm-m3/mole (8.55E+001 Pa-m3/mole)
Group Method: 2.94E-004 atm-m3/mole (2.98E+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: 1.359E-003 atm-m3/mole (1.377E+002 Pa-m3/mole)
VP: 0.806 mm Hg (source: MPBPVP)
WS: 122 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -1.462 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.702
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) : 0.8020
Biowin6 (MITI Non-Linear Model): 0.9068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8057
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): 97.7 Pa (0.733 mm Hg)
Log Koa (Koawin est ): 4.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-008
Octanol/air (Koa) model: 1.24E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-006
Mackay model : 2.46E-006
Octanol/air (Koa) model: 9.89E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.1952 E-12 cm3/molecule-sec
Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.284 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.78E-006 (Junge-Pankow, Mackay avg)
9.89E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.81 L/kg (MCI method)
Log Koc: 1.995 (MCI method)
Koc : 448.4 L/kg (Kow method)
Log Koc: 2.652 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.804 (BCF = 63.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9179 days (HL = 0.1208 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.597 (BCF = 39.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.597 (BAF = 39.53)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 0.000294 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.765 hours
Half-Life from Model Lake : 145.9 hours (6.078 days)
Removal In Wastewater Treatment:
Total removal: 19.01 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.69 percent
Total to Air: 11.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.936 3.81 1000
Water 27.1 360 1000
Soil 71.8 720 1000
Sediment 0.157 3.24e+003 0
Persistence Time: 305 hr