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CAS Num: 007778-96-3


CHEM : Butanoic acid, 3-methyl-, 3,7-dimethyl-7-octenyl ester, (S)-

MOL FOR: C15 H28 O2

MOL WT : 240.39

------------------------------ 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) = 6.04

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

Boiling Pt (deg C): 272.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00815 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.09 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 0.186

log Kow used: 6.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.62829 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.62E-003 atm-m3/mole (4.68E+002 Pa-m3/mole)

Group Method: 3.38E-003 atm-m3/mole (3.42E+002 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: 1.386E-002 atm-m3/mole (1.404E+003 Pa-m3/mole)

VP: 0.00815 mm Hg (source: MPBPVP)

WS: 0.186 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.04 (KowWin est)

Log Kaw used: -0.724 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.764

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8073

Biowin2 (Non-Linear Model) : 0.9753

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8082 (weeks )

Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5499

Biowin6 (MITI Non-Linear Model): 0.6328

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3668

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): 1.12 Pa (0.0084 mm Hg)

Log Koa (Koawin est ): 6.764

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

Mackay model : 2.68E-006

Octanol/air (Koa) model: 1.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.67E-005

Mackay model : 0.000214

Octanol/air (Koa) model: 0.000114

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 64.9413 E-12 cm3/molecule-sec

Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.976 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.000155 (Junge-Pankow, Mackay avg)

0.000114 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2680 L/kg (MCI method)

Log Koc: 3.428 (MCI method)

Koc : 1.586E+004 L/kg (Kow method)

Log Koc: 4.200 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec

Kb Half-Life at pH 8: 1.536 years

Kb Half-Life at pH 7: 15.360 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.652 (BCF = 4483 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1172 days (HL = 0.7635 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.433 (BAF = 270.9)

log Kow used: 6.04 (estimated)

Volatilization from Water:

Henry LC: 0.00338 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.851 hours

Half-Life from Model Lake : 150.2 hours (6.258 days)

Removal In Wastewater Treatment:

Total removal: 92.73 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 89.77 percent

Total to Air: 2.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.701 3.37 1000

Water 18.3 360 1000

Soil 79.5 720 1000

Sediment 1.49 3.24e+003 0

Persistence Time: 355 hr

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