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CAS Number: 61759-64-6


CHEM : 3,7-dimethylocta-2,6-dienyl 3-oxobutanoate

MOL FOR: C14 H22 O3

MOL WT : 238.33

------------------------------ 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) = 3.41

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

Boiling Pt (deg C): 311.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000809 (Modified Grain method)

VP (Pa, 25 deg C) : 0.108 (Modified Grain method)

Subcooled liquid VP: 0.00107 mm Hg (25 deg C, Mod-Grain method)

: 0.143 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 33.71

log Kow used: 3.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 232.94 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 1.63E-006 atm-m3/mole (1.65E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.526E-006 atm-m3/mole (7.626E-001 Pa-m3/mole)

VP: 0.000809 mm Hg (source: MPBPVP)

WS: 33.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.41 (KowWin est)

Log Kaw used: -4.176 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.586

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8151

Biowin2 (Non-Linear Model) : 0.9627

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7902 (weeks )

Biowin4 (Primary Survey Model) : 3.7106 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6763

Biowin6 (MITI Non-Linear Model): 0.6852

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2547

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): 0.143 Pa (0.00107 mm Hg)

Log Koa (Koawin est ): 7.586

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

Mackay model : 2.1E-005

Octanol/air (Koa) model: 9.46E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000759

Mackay model : 0.00168

Octanol/air (Koa) model: 0.000756

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 178.3192 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.720 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00122 (Junge-Pankow, Mackay avg)

0.000756 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 199.1 L/kg (MCI method)

Log Koc: 2.299 (MCI method)

Koc : 873.5 L/kg (Kow method)

Log Koc: 2.941 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.546E+000 L/mol-sec

Kb Half-Life at pH 8: 5.190 days

Kb Half-Life at pH 7: 51.902 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.916 (BCF = 82.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7666 days (HL = 0.1712 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.755 (BCF = 56.83)

Log BAF Arnot-Gobas method (upper trophic) = 1.755 (BAF = 56.83)

log Kow used: 3.41 (estimated)

Volatilization from Water:

Henry LC: 1.63E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 556.1 hours (23.17 days)

Half-Life from Model Lake : 6196 hours (258.2 days)

Removal In Wastewater Treatment:

Total removal: 11.22 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.97 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0286 0.262 1000

Water 26.6 360 1000

Soil 73.1 720 1000

Sediment 0.253 3.24e+003 0

Persistence Time: 446 hr

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