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CAS Number: 54056-51-8
SMILES : CCCCOC(=O)C=C(C)C
CHEM : butyl 3-methylbut-2-enoate
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) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.54 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.549 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 73.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 142.2
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 518.38 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.31E-004 atm-m3/mole (5.38E+001 Pa-m3/mole)
Group Method: 1.81E-004 atm-m3/mole (1.84E+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: 7.936E-004 atm-m3/mole (8.042E+001 Pa-m3/mole)
VP: 0.549 mm Hg (source: MPBPVP)
WS: 142 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -1.663 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.823
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9558
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1204 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7468
Biowin6 (MITI Non-Linear Model): 0.8626
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4559
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): 66.7 Pa (0.5 mm Hg)
Log Koa (Koawin est ): 4.823
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5E-008
Octanol/air (Koa) model: 1.63E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-006
Mackay model : 3.6E-006
Octanol/air (Koa) model: 1.31E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.2543 E-12 cm3/molecule-sec
Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.641 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
2.61E-006 (Junge-Pankow, Mackay avg)
1.31E-006 (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 : 404.9 L/kg (Kow method)
Log Koc: 2.607 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.293E-003 L/mol-sec
Kb Half-Life at pH 8: 4.149 years
Kb Half-Life at pH 7: 41.495 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.753 (BCF = 56.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7859 days (HL = 0.1637 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.671 (BCF = 46.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.671 (BAF = 46.88)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 0.000181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.319 hours
Half-Life from Model Lake : 162.8 hours (6.784 days)
Removal In Wastewater Treatment:
Total removal: 14.63 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.86 percent
Total to Air: 7.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.674 2.46 1000
Water 28.3 208 1000
Soil 70.9 416 1000
Sediment 0.142 1.87e+003 0
Persistence Time: 229 hr