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CAS Number: 44987-75-9


CHEM : propan-2-yl hexa-2,4-dienoate

MOL FOR: C9 H14 O2

MOL WT : 154.21

------------------------------ 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) = 2.82

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

Boiling Pt (deg C): 191.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -33.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.561 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 74.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 286

log Kow used: 2.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1154.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.22E-004 atm-m3/mole (3.27E+001 Pa-m3/mole)

Group Method: 6.29E-005 atm-m3/mole (6.37E+000 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: 3.980E-004 atm-m3/mole (4.033E+001 Pa-m3/mole)

VP: 0.561 mm Hg (source: MPBPVP)

WS: 286 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.82 (KowWin est)

Log Kaw used: -1.881 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.701

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9567

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1233 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5724

Biowin6 (MITI Non-Linear Model): 0.6439

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0085

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): 68.1 Pa (0.511 mm Hg)

Log Koa (Koawin est ): 4.701

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

Mackay model : 4.4E-008

Octanol/air (Koa) model: 1.23E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.59E-006

Mackay model : 3.52E-006

Octanol/air (Koa) model: 9.86E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.2746 E-12 cm3/molecule-sec

Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.409 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec

Half-Life = 0.218 Days (at 7E11 mol/cm3)

Half-Life = 5.224 Hrs

Fraction sorbed to airborne particulates (phi):

2.56E-006 (Junge-Pankow, Mackay avg)

9.86E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.81 L/kg (MCI method)

Log Koc: 1.995 (MCI method)

Koc : 262.6 L/kg (Kow method)

Log Koc: 2.419 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.640E-003 L/mol-sec

Kb Half-Life at pH 8: 3.307 years

Kb Half-Life at pH 7: 33.074 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.525 (BCF = 33.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8539 days (HL = 0.14 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.487 (BCF = 30.7)

Log BAF Arnot-Gobas method (upper trophic) = 1.487 (BAF = 30.7)

log Kow used: 2.82 (estimated)

Volatilization from Water:

Henry LC: 6.29E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 12.83 hours

Half-Life from Model Lake : 244 hours (10.17 days)

Removal In Wastewater Treatment:

Total removal: 7.47 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.22 percent

Total to Air: 3.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.54 2.51 1000

Water 28.7 208 1000

Soil 70.6 416 1000

Sediment 0.144 1.87e+003 0

Persistence Time: 252 hr

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