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CAS Number: 5129-37-3

SMILES : CCCCOC(=O)C(C)(C)C

CHEM : butyl 2,2-dimethylpropanoate

MOL FOR: C9 H18 O2

MOL WT : 158.24

------------------------------ 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) = 3.21

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 170.07 (Adapted Stein & Brown method)

Melting Pt (deg C): -25.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 208 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 126.8

log Kow used: 3.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 355.46 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.60E-004 atm-m3/mole (9.73E+001 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: 2.562E-003 atm-m3/mole (2.596E+002 Pa-m3/mole)

VP: 1.56 mm Hg (source: MPBPVP)

WS: 127 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.21 (KowWin est)

Log Kaw used: -1.406 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.616

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7709

Biowin2 (Non-Linear Model) : 0.9930

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0759 (weeks )

Biowin4 (Primary Survey Model) : 3.9640 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8026

Biowin6 (MITI Non-Linear Model): 0.8974

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1157

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): 189 Pa (1.42 mm Hg)

Log Koa (Koawin est ): 4.616

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.58E-008

Octanol/air (Koa) model: 1.01E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-007

Mackay model : 1.27E-006

Octanol/air (Koa) model: 8.11E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.0691 E-12 cm3/molecule-sec

Half-Life = 2.110 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.320 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.2E-007 (Junge-Pankow, Mackay avg)

8.11E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 79.37 L/kg (MCI method)

Log Koc: 1.900 (MCI method)

Koc : 431.6 L/kg (Kow method)

Log Koc: 2.635 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.958E-003 L/mol-sec

Kb Half-Life at pH 8: 4.430 years

Kb Half-Life at pH 7: 44.299 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.784 (BCF = 60.82 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9286 days (HL = 0.1179 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.11)

Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.11)

log Kow used: 3.21 (estimated)

Volatilization from Water:

Henry LC: 0.00096 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.051 hours

Half-Life from Model Lake : 127.9 hours (5.327 days)

Removal In Wastewater Treatment:

Total removal: 33.58 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 6.66 percent

Total to Air: 26.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 13.3 50.6 1000

Water 32.8 360 1000

Soil 53.8 720 1000

Sediment 0.166 3.24e+003 0

Persistence Time: 217 hr

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