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CAS Num: 000111-28-4

SMILES : OCC=CC=CC

CHEM : 2,4-Hexadien-1-ol

MOL FOR: C6 H10 O1

MOL WT : 98.15

------------------------------ 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) = 1.39

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

Boiling Pt (deg C): 172.28 (Adapted Stein & Brown method)

Melting Pt (deg C): -39.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.302 (Modified Grain method)

VP (Pa, 25 deg C) : 40.2 (Modified Grain method)

MP (exp database): 30.5 deg C

Subcooled liquid VP: 0.338 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.475e+004

log Kow used: 1.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33545 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 : 1.11E-005 atm-m3/mole (1.12E+000 Pa-m3/mole)

Group Method: 2.13E-006 atm-m3/mole (2.16E-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: 1.576E-006 atm-m3/mole (1.597E-001 Pa-m3/mole)

VP: 0.302 mm Hg (source: MPBPVP)

WS: 2.48E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (KowWin est)

Log Kaw used: -3.343 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.733

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9680

Biowin2 (Non-Linear Model) : 0.9898

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4406 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1047 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6559

Biowin6 (MITI Non-Linear Model): 0.7789

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3034

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): 45.1 Pa (0.338 mm Hg)

Log Koa (Koawin est ): 4.733

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

Mackay model : 6.66E-008

Octanol/air (Koa) model: 1.33E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.4E-006

Mackay model : 5.33E-006

Octanol/air (Koa) model: 1.06E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 145.5450 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.882 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec

Half-Life = 0.036 Days (at 7E11 mol/cm3)

Half-Life = 51.570 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.86E-006 (Junge-Pankow, Mackay avg)

1.06E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.53 L/kg (MCI method)

Log Koc: 1.062 (MCI method)

Koc : 19.16 L/kg (Kow method)

Log Koc: 1.283 (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 = 0.586 (BCF = 3.857 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7233 days (HL = 0.1891 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.500 (BCF = 3.164)

Log BAF Arnot-Gobas method (upper trophic) = 0.500 (BAF = 3.164)

log Kow used: 1.39 (estimated)

Volatilization from Water:

Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 53.27 hours (2.219 days)

Half-Life from Model Lake : 664.2 hours (27.67 days)

Removal In Wastewater Treatment:

Total removal: 2.55 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.62 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.128 0.578 1000

Water 37.7 208 1000

Soil 62.1 416 1000

Sediment 0.0815 1.87e+003 0

Persistence Time: 237 hr

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