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CAS Number: 18089-23-1

SMILES : CCCCCCCC=CC(C#CC#CC(=O)C=C)O

CHEM :

MOL FOR: C17 H22 O2

MOL WT : 258.36

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.14

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

Boiling Pt (deg C): 374.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 145.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.11E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 8.14E-006 (Modified Grain method)

Subcooled liquid VP: 1.03E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000137 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 19.97

log Kow used: 4.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.8516 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Propargyl Alcohols

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 1.59E-009 atm-m3/mole (1.61E-004 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: 1.040E-009 atm-m3/mole (1.054E-004 Pa-m3/mole)

VP: 6.11E-008 mm Hg (source: MPBPVP)

WS: 20 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.14 (KowWin est)

Log Kaw used: -7.187 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.327

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8985

Biowin2 (Non-Linear Model) : 0.8639

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0641 (weeks )

Biowin4 (Primary Survey Model) : 3.8513 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4996

Biowin6 (MITI Non-Linear Model): 0.3879

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1979

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 0.000137 Pa (1.03E-006 mm Hg)

Log Koa (Koawin est ): 11.327

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

Mackay model : 0.0218

Octanol/air (Koa) model: 0.0521

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.441

Mackay model : 0.636

Octanol/air (Koa) model: 0.807

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 128.0371 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 135.6371 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.181000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.181000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.087 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.539 (Junge-Pankow, Mackay avg)

0.807 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 890.9 L/kg (MCI method)

Log Koc: 2.950 (MCI method)

Koc : 998.2 L/kg (Kow method)

Log Koc: 2.999 (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 v3.01):

Log BCF from regression-based method = 2.400 (BCF = 251 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4409 days (HL = 0.3623 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.144 (BCF = 139.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.144 (BAF = 139.4)

log Kow used: 4.14 (estimated)

Volatilization from Water:

Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.919E+005 hours (2.466E+004 days)

Half-Life from Model Lake : 6.457E+006 hours (2.69E+005 days)

Removal In Wastewater Treatment:

Total removal: 36.84 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 36.46 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0351 1.02 1000

Water 19.2 360 1000

Soil 80.2 720 1000

Sediment 0.614 3.24e+003 0

Persistence Time: 635 hr

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