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CAS Number: 625-16-1

SMILES : O=C(OC(C)(C)CC)C

CHEM : 2-BUTANOL, 2-METHYL-, ACETATE

MOL FOR: C7 H14 O2

MOL WT : 130.19

------------------------------ 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) = 2.23

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

Boiling Pt (deg C): 125.81 (Adapted Stein & Brown method)

Melting Pt (deg C): -49.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 12.1 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.61E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1152

log Kow used: 2.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3468 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.45E-004 atm-m3/mole (5.52E+001 Pa-m3/mole)

Group Method: 4.77E-004 atm-m3/mole (4.83E+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: 1.799E-003 atm-m3/mole (1.823E+002 Pa-m3/mole)

VP: 12.1 mm Hg (source: MPBPVP)

WS: 1.15E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.23 (KowWin est)

Log Kaw used: -1.652 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.882

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6758

Biowin2 (Non-Linear Model) : 0.9711

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8396 (weeks )

Biowin4 (Primary Survey Model) : 3.7354 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7872

Biowin6 (MITI Non-Linear Model): 0.8928

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3814

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): 1.49E+003 Pa (11.2 mm Hg)

Log Koa (Koawin est ): 3.882

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

Mackay model : 2.01E-009

Octanol/air (Koa) model: 1.87E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.26E-008

Mackay model : 1.61E-007

Octanol/air (Koa) model: 1.5E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.6928 E-12 cm3/molecule-sec

Half-Life = 6.318 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 75.821 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.17E-007 (Junge-Pankow, Mackay avg)

1.5E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.78 L/kg (MCI method)

Log Koc: 1.376 (MCI method)

Koc : 123.9 L/kg (Kow method)

Log Koc: 2.093 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.094E-003 L/mol-sec

Kb Half-Life at pH 8: 4.311 years

Kb Half-Life at pH 7: 43.111 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.136 (BCF = 13.68 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2410 days (HL = 0.05741 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.964 (BCF = 9.199)

Log BAF Arnot-Gobas method (upper trophic) = 0.964 (BAF = 9.199)

log Kow used: 2.23 (estimated)

Volatilization from Water:

Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.565 hours

Half-Life from Model Lake : 123.7 hours (5.152 days)

Removal In Wastewater Treatment:

Total removal: 19.52 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 2.11 percent

Total to Air: 17.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 20.9 152 1000

Water 36.3 360 1000

Soil 42.8 720 1000

Sediment 0.103 3.24e+003 0

Persistence Time: 222 hr

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