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CAS Number: 540-88-5

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

CHEM : Acetic acid, 1,1-dimethylethyl ester

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) = 1.74

Log Kow (Exper. database match) = 1.76

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

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

Boiling Pt (deg C): 102.32 (Adapted Stein & Brown method)

Melting Pt (deg C): -62.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 42.6 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.68E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 97 deg C

VP (exp database): 4.70E+01 mm Hg (6.27E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3254

log Kow used: 1.76 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 8330 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10656 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: 3.38E-004 atm-m3/mole (3.42E+001 Pa-m3/mole)

Exper Database: 8.62E-04 atm-m3/mole (8.73E+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: 2.001E-003 atm-m3/mole (2.027E+002 Pa-m3/mole)

VP: 42.6 mm Hg (source: MPBPVP)

WS: 3.25E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.76 (exp database)

Log Kaw used: -1.453 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.213

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6825

Biowin2 (Non-Linear Model) : 0.9762

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8706 (weeks )

Biowin4 (Primary Survey Model) : 3.7557 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7796

Biowin6 (MITI Non-Linear Model): 0.8904

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3554

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): 6.27E+003 Pa (47 mm Hg)

Log Koa (Koawin est ): 3.213

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

Mackay model : 4.79E-010

Octanol/air (Koa) model: 4.01E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.73E-008

Mackay model : 3.83E-008

Octanol/air (Koa) model: 3.21E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.5440 E-12 cm3/molecule-sec

Half-Life = 19.662 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.78E-008 (Junge-Pankow, Mackay avg)

3.21E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12.13 L/kg (MCI method)

Log Koc: 1.084 (MCI method)

Koc : 68.08 L/kg (Kow method)

Log Koc: 1.833 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec

Kb Half-Life at pH 8: 174.013 days

Kb Half-Life at pH 7: 4.764 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.828 (BCF = 6.734 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3726 days (HL = 0.04241 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.611 (BCF = 4.085)

Log BAF Arnot-Gobas method (upper trophic) = 0.611 (BAF = 4.085)

log Kow used: 1.76 (expkow database)

Volatilization from Water:

Henry LC: 0.000862 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.832 hours

Half-Life from Model Lake : 110.4 hours (4.598 days)

Removal In Wastewater Treatment:

Total removal: 28.17 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 1.55 percent

Total to Air: 26.54 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 35.6 570 1000

Water 39.8 360 1000

Soil 24.6 720 1000

Sediment 0.0931 3.24e+003 0

Persistence Time: 186 hr

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