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CAS Num: 000110-19-0

SMILES : O=C(OCC(C)C)C

CHEM : Acetic acid, 2-methylpropyl ester

MOL FOR: C6 H12 O2

MOL WT : 116.16

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.77

Log Kow (Exper. database match) = 1.78

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method)

Melting Pt (deg C): -68.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.44E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -98.8 deg C

BP (exp database): 116.5 deg C

VP (exp database): 1.78E+01 mm Hg (2.37E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3128

log Kow used: 1.78 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6300 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7255.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.10E-004 atm-m3/mole (4.16E+001 Pa-m3/mole)

Group Method: 3.79E-004 atm-m3/mole (3.84E+001 Pa-m3/mole)

Exper Database: 4.54E-04 atm-m3/mole (4.60E+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: 8.942E-004 atm-m3/mole (9.060E+001 Pa-m3/mole)

VP: 18.3 mm Hg (source: MPBPVP)

WS: 3.13E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.78 (exp database)

Log Kaw used: -1.731 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.511

Log Koa (experimental database): 3.450

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) : 0.7103

Biowin6 (MITI Non-Linear Model): 0.8815

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6294

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): 2.37E+003 Pa (17.8 mm Hg)

Log Koa (Exp database): 3.450

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

Mackay model : 1.26E-009

Octanol/air (Koa) model: 6.92E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.57E-008

Mackay model : 1.01E-007

Octanol/air (Koa) model: 5.53E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.6010 E-12 cm3/molecule-sec

Half-Life = 2.325 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.896 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.34E-008 (Junge-Pankow, Mackay avg)

5.53E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.6 L/kg (MCI method)

Log Koc: 1.193 (MCI method)

Koc : 69.84 L/kg (Kow method)

Log Koc: 1.844 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec

Kb Half-Life at pH 8: 121.782 days

Kb Half-Life at pH 7: 3.334 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.841 (BCF = 6.941 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4801 days (HL = 0.0331 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.581 (BCF = 3.809)

Log BAF Arnot-Gobas method (upper trophic) = 0.581 (BAF = 3.809)

log Kow used: 1.78 (expkow database)

Volatilization from Water:

Henry LC: 0.000454 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.49 hours

Half-Life from Model Lake : 117.5 hours (4.897 days)

Removal In Wastewater Treatment:

Total removal: 18.58 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.72 percent

Total to Air: 16.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 14.6 46.7 1000

Water 42.7 360 1000

Soil 42.6 720 1000

Sediment 0.106 3.24e+003 0

Persistence Time: 189 hr

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