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CAS Number: 54702-13-5


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:


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

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