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CAS Number: 50306-14-4

SMILES : CCC=CCC(C=C)O

CHEM : (5E)-octa-1,5-dien-3-ol

MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.38

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

Boiling Pt (deg C): 186.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -29.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.163 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 21.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2853

log Kow used: 2.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2851 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 2.03E-005 atm-m3/mole (2.06E+000 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: 9.487E-006 atm-m3/mole (9.613E-001 Pa-m3/mole)

VP: 0.163 mm Hg (source: MPBPVP)

WS: 2.85E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.38 (KowWin est)

Log Kaw used: -3.081 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.461

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9546

Biowin2 (Non-Linear Model) : 0.9849

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3786 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0642 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5774

Biowin6 (MITI Non-Linear Model): 0.6916

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0901

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): 19.5 Pa (0.146 mm Hg)

Log Koa (Koawin est ): 5.461

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

Mackay model : 1.54E-007

Octanol/air (Koa) model: 7.1E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.57E-006

Mackay model : 1.23E-005

Octanol/air (Koa) model: 5.68E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.4418 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 101.0418 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.374 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.270 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.95E-006 (Junge-Pankow, Mackay avg)

5.68E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.7 L/kg (MCI method)

Log Koc: 1.528 (MCI method)

Koc : 67.62 L/kg (Kow method)

Log Koc: 1.830 (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 = 1.238 (BCF = 17.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5600 days (HL = 0.2754 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.312 (BCF = 20.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.312 (BAF = 20.51)

log Kow used: 2.38 (estimated)

Volatilization from Water:

Henry LC: 2.03E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 33.55 hours (1.398 days)

Half-Life from Model Lake : 460.2 hours (19.17 days)

Removal In Wastewater Treatment:

Total removal: 3.88 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.68 percent

Total to Air: 1.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.239 1.14 1000

Water 33 208 1000

Soil 66.7 416 1000

Sediment 0.0972 1.87e+003 0

Persistence Time: 249 hr

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