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CAS Number: 51546-63-5

SMILES : CCCC=CCC=CCCCCCCCc1cc(ccc1)O

CHEM :

MOL FOR: C21 H32 O1

MOL WT : 300.49

------------------------------ 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) = 8.51

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

Boiling Pt (deg C): 402.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.34E-005 (Modified Grain method)

Subcooled liquid VP: 1.5E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.0002 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002527

log Kow used: 8.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0064805 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 2.53E-005 atm-m3/mole (2.56E+000 Pa-m3/mole)

Group Method: 6.74E-006 atm-m3/mole (6.83E-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: 1.565E-005 atm-m3/mole (1.585E+000 Pa-m3/mole)

VP: 1E-007 mm Hg (source: MPBPVP)

WS: 0.00253 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.51 (KowWin est)

Log Kaw used: -2.985 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.495

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8834

Biowin2 (Non-Linear Model) : 0.8881

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8150 (weeks )

Biowin4 (Primary Survey Model) : 3.6544 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3295

Biowin6 (MITI Non-Linear Model): 0.2132

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0442

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): 0.0002 Pa (1.5E-006 mm Hg)

Log Koa (Koawin est ): 11.495

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

Mackay model : 0.015

Octanol/air (Koa) model: 0.0767

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.351

Mackay model : 0.545

Octanol/air (Koa) model: 0.86

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 208.5151 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 223.7151 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.448 (Junge-Pankow, Mackay avg)

0.86 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.402E+006 L/kg (MCI method)

Log Koc: 6.147 (MCI method)

Koc : 6.296E+005 L/kg (Kow method)

Log Koc: 5.799 (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 = 2.790 (BCF = 616.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2054 days (HL = 16.05 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.973 (BCF = 93.91)

Log BAF Arnot-Gobas method (upper trophic) = 4.427 (BAF = 2.673e+004)

log Kow used: 8.51 (estimated)

Volatilization from Water:

Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 152.3 hours (6.348 days)

Half-Life from Model Lake : 1807 hours (75.31 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.041 0.569 1000

Water 14.8 360 1000

Soil 53.3 720 1000

Sediment 31.9 3.24e+003 0

Persistence Time: 656 hr

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