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CAS Number: 501-26-8

SMILES : CCCCCCC=CCCCCCCCc1cc(ccc1)O

CHEM :

MOL FOR: C21 H34 O1

MOL WT : 302.50

------------------------------ 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) = 8.72

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

Boiling Pt (deg C): 398.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.65E-005 (Modified Grain method)

Subcooled liquid VP: 1.87E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000249 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.001611

log Kow used: 8.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.002949 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 2.87E-005 atm-m3/mole (2.91E+000 Pa-m3/mole)

Group Method: 2.56E-005 atm-m3/mole (2.60E+000 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: 3.064E-005 atm-m3/mole (3.104E+000 Pa-m3/mole)

VP: 1.24E-007 mm Hg (source: MPBPVP)

WS: 0.00161 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.72 (KowWin est)

Log Kaw used: -2.931 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.651

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8824

Biowin2 (Non-Linear Model) : 0.8852

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8105 (weeks )

Biowin4 (Primary Survey Model) : 3.6515 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4100

Biowin6 (MITI Non-Linear Model): 0.3631

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1548

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): 0.000249 Pa (1.87E-006 mm Hg)

Log Koa (Koawin est ): 11.651

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

Mackay model : 0.012

Octanol/air (Koa) model: 0.11

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.303

Mackay model : 0.49

Octanol/air (Koa) model: 0.898

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 155.4202 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 163.0202 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.397 (Junge-Pankow, Mackay avg)

0.898 (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 : 8.227E+005 L/kg (Kow method)

Log Koc: 5.915 (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 = 2.684 (BCF = 483.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1170 days (HL = 13.09 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.682 (BCF = 48.13)

Log BAF Arnot-Gobas method (upper trophic) = 4.017 (BAF = 1.04e+004)

log Kow used: 8.72 (estimated)

Volatilization from Water:

Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 41.55 hours (1.731 days)

Half-Life from Model Lake : 599.1 hours (24.96 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 0.0728 0.928 1000

Water 17.1 360 1000

Soil 58.6 720 1000

Sediment 24.2 3.24e+003 0

Persistence Time: 598 hr

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