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CAS Number: 110-45-2

SMILES : O=COCCC(C)C

CHEM : 1-Butanol, 3-methyl-, formate

MOL FOR: C6 H12 O2

MOL WT : 116.16

------------------------------ 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) = 1.72

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

Boiling Pt (deg C): 113.92 (Adapted Stein & Brown method)

Melting Pt (deg C): -59.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.79E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -93.5 deg C

BP (exp database): 123.5 deg C

VP (exp database): 1.53E+01 mm Hg (2.04E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3543

log Kow used: 1.72 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3500 mg/L (25 deg C)

Exper. Ref: SUZUKI,T (1991)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4415 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.46E-004 atm-m3/mole (7.55E+001 Pa-m3/mole)

Group Method: 9.30E-004 atm-m3/mole (9.42E+001 Pa-m3/mole)

Exper Database: 6.74E-04 atm-m3/mole (6.83E+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: 5.781E-004 atm-m3/mole (5.857E+001 Pa-m3/mole)

VP: 13.4 mm Hg (source: MPBPVP)

WS: 3.54E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.72 (KowWin est)

Log Kaw used: -1.560 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.280

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8664

Biowin2 (Non-Linear Model) : 0.9957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0827 (weeks )

Biowin4 (Primary Survey Model) : 3.9091 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7593

Biowin6 (MITI Non-Linear Model): 0.9181

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7349

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): 2.04E+003 Pa (15.3 mm Hg)

Log Koa (Koawin est ): 3.280

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

Mackay model : 1.47E-009

Octanol/air (Koa) model: 4.68E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.31E-008

Mackay model : 1.18E-007

Octanol/air (Koa) model: 3.74E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.9719 E-12 cm3/molecule-sec

Half-Life = 1.791 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.493 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.54E-008 (Junge-Pankow, Mackay avg)

3.74E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.54 L/kg (MCI method)

Log Koc: 1.268 (MCI method)

Koc : 64.7 L/kg (Kow method)

Log Koc: 1.811 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec

Kb Half-Life at pH 8: 15.304 hours

Kb Half-Life at pH 7: 6.376 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.800 (BCF = 6.305 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7205 days (HL = 0.01903 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.440 (BCF = 2.752)

Log BAF Arnot-Gobas method (upper trophic) = 0.440 (BAF = 2.752)

log Kow used: 1.72 (estimated)

Volatilization from Water:

Henry LC: 0.000674 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.036 hours

Half-Life from Model Lake : 112.6 hours (4.691 days)

Removal In Wastewater Treatment:

Total removal: 24.07 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.60 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 16.2 43 1000

Water 44.5 360 1000

Soil 39.2 720 1000

Sediment 0.116 3.24e+003 0

Persistence Time: 169 hr

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