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CAS Num: 000123-92-2

SMILES : O=C(OCCC(C)C)C

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

MOL FOR: C7 H14 O2

MOL WT : 130.19

------------------------------ 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) = 2.26

Log Kow (Exper. database match) = 2.25

Exper. Ref: DAYLIGHT (2003)

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

Boiling Pt (deg C): 134.87 (Adapted Stein & Brown method)

Melting Pt (deg C): -56.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.67 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 756 (Mean VP of Antoine & Grain methods)

MP (exp database): -78.5 deg C

BP (exp database): 142.5 deg C

VP (exp database): 5.60E+00 mm Hg (7.47E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1100

log Kow used: 2.25 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2000 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2361.4 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: 5.35E-004 atm-m3/mole (5.42E+001 Pa-m3/mole)

Exper Database: 5.87E-04 atm-m3/mole (5.95E+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: 8.830E-004 atm-m3/mole (8.947E+001 Pa-m3/mole)

VP: 5.67 mm Hg (source: MPBPVP)

WS: 1.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.25 (exp database)

Log Kaw used: -1.620 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.870

Log Koa (experimental database): 3.940

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8597

Biowin2 (Non-Linear Model) : 0.9947

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0517 (weeks )

Biowin4 (Primary Survey Model) : 3.8889 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7180

Biowin6 (MITI Non-Linear Model): 0.8840

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6553

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): 747 Pa (5.6 mm Hg)

Log Koa (Exp database): 3.940

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

Mackay model : 4.02E-009

Octanol/air (Koa) model: 2.14E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.45E-007

Mackay model : 3.21E-007

Octanol/air (Koa) model: 1.71E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.0141 E-12 cm3/molecule-sec

Half-Life = 1.778 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.342 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.33E-007 (Junge-Pankow, Mackay avg)

1.71E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.42 L/kg (MCI method)

Log Koc: 1.454 (MCI method)

Koc : 127.1 L/kg (Kow method)

Log Koc: 2.104 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.152 (BCF = 14.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3475 days (HL = 0.04493 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.922 (BCF = 8.364)

Log BAF Arnot-Gobas method (upper trophic) = 0.922 (BAF = 8.364)

log Kow used: 2.25 (expkow database)

Volatilization from Water:

Henry LC: 0.000587 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.302 hours

Half-Life from Model Lake : 120.8 hours (5.033 days)

Removal In Wastewater Treatment:

Total removal: 22.34 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 2.09 percent

Total to Air: 20.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 13.5 42.7 1000

Water 39.6 360 1000

Soil 46.7 720 1000

Sediment 0.12 3.24e+003 0

Persistence Time: 194 hr

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