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CAS Num: 056172-46-4


CHEM : 2-Butenoic acid, 3,7-dimethyl-2,6-octadienyl ester, (?,E)-

MOL FOR: C14 H22 O2

MOL WT : 222.33

------------------------------ 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) = 5.24

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

Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00387 (Modified Grain method)

VP (Pa, 25 deg C) : 0.516 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.115

log Kow used: 5.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.252 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 : 2.00E-003 atm-m3/mole (2.03E+002 Pa-m3/mole)

Group Method: 1.41E-004 atm-m3/mole (1.43E+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: 1.015E-003 atm-m3/mole (1.029E+002 Pa-m3/mole)

VP: 0.00387 mm Hg (source: MPBPVP)

WS: 1.12 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.24 (KowWin est)

Log Kaw used: -1.087 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.327

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8159

Biowin2 (Non-Linear Model) : 0.9808

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8481 (weeks )

Biowin4 (Primary Survey Model) : 3.7559 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5691

Biowin6 (MITI Non-Linear Model): 0.5084

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4735

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): 0.516 Pa (0.00387 mm Hg)

Log Koa (Koawin est ): 6.327

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

Mackay model : 5.81E-006

Octanol/air (Koa) model: 5.21E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00021

Mackay model : 0.000465

Octanol/air (Koa) model: 4.17E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 197.8761 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 200.5360 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.568748 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.318 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.316 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000337 (Junge-Pankow, Mackay avg)

4.17E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1749 L/kg (MCI method)

Log Koc: 3.243 (MCI method)

Koc : 5727 L/kg (Kow method)

Log Koc: 3.758 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.535E-002 L/mol-sec

Kb Half-Life at pH 8: 316.506 days

Kb Half-Life at pH 7: 8.665 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.126 (BCF = 1337 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1919 days (HL = 1.556 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.784 (BCF = 608.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.794 (BAF = 621.7)

log Kow used: 5.24 (estimated)

Volatilization from Water:

Henry LC: 0.000141 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.713 hours

Half-Life from Model Lake : 209.2 hours (8.715 days)

Removal In Wastewater Treatment:

Total removal: 84.22 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.77 percent

Total to Air: 0.75 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0355 0.255 1000

Water 20.2 360 1000

Soil 78.6 720 1000

Sediment 1.16 3.24e+003 0

Persistence Time: 431 hr

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