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CAS Number: 166432-52-6


CHEM : (3E)-undeca-1,3-dien-5-yne

MOL FOR: C11 H16

MOL WT : 148.25

------------------------------ 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) = 4.68

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

Boiling Pt (deg C): 204.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.41 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 54.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.274

log Kow used: 4.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.4911 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.07E-002 atm-m3/mole (5.14E+003 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: 3.517E-002 atm-m3/mole (3.564E+003 Pa-m3/mole)

VP: 0.41 mm Hg (source: MPBPVP)

WS: 2.27 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.68 (KowWin est)

Log Kaw used: 0.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.363

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7854

Biowin2 (Non-Linear Model) : 0.9398

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1699 (weeks )

Biowin4 (Primary Survey Model) : 3.9029 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5001

Biowin6 (MITI Non-Linear Model): 0.5314

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1751

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6253

BioHC Half-Life (days) : 4.2198

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 50.4 Pa (0.378 mm Hg)

Log Koa (Koawin est ): 4.363

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

Mackay model : 5.95E-008

Octanol/air (Koa) model: 5.66E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.15E-006

Mackay model : 4.76E-006

Octanol/air (Koa) model: 4.53E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 164.7410 E-12 cm3/molecule-sec

Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.779 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.813000 E-17 cm3/molecule-sec

Half-Life = 1.410 Days (at 7E11 mol/cm3)

Half-Life = 33.830 Hrs

Fraction sorbed to airborne particulates (phi):

3.46E-006 (Junge-Pankow, Mackay avg)

4.53E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2644 L/kg (MCI method)

Log Koc: 3.422 (MCI method)

Koc : 1.152E+004 L/kg (Kow method)

Log Koc: 4.061 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.753 (BCF = 565.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3903 days (HL = 2.457 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.924 (BCF = 839.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.930 (BAF = 851.5)

log Kow used: 4.68 (estimated)

Volatilization from Water:

Henry LC: 0.0507 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.257 hours

Half-Life from Model Lake : 115.8 hours (4.825 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 96.71 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 41.62 percent

Total to Air: 54.93 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.06 1.49 1000

Water 41.6 360 1000

Soil 53.8 720 1000

Sediment 3.51 3.24e+003 0

Persistence Time: 148 hr

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