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CAS Number: 83807-40-3

SMILES : CC(=CCCC(=CCCC(=CCCC(=CC(=O)O)C)C)C)C

CHEM : (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid

MOL FOR: C20 H32 O2

MOL WT : 304.48

------------------------------ 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) = 8.29

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

Boiling Pt (deg C): 406.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 125.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.67E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.57E-005 (Modified Grain method)

Subcooled liquid VP: 5.65E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000754 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002383

log Kow used: 8.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.028322 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 5.57E-005 atm-m3/mole (5.64E+000 Pa-m3/mole)

Group Method: 6.29E-007 atm-m3/mole (6.37E-002 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: 9.532E-005 atm-m3/mole (9.659E+000 Pa-m3/mole)

VP: 5.67E-007 mm Hg (source: MPBPVP)

WS: 0.00238 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.29 (KowWin est)

Log Kaw used: -2.643 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.933

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6753

Biowin2 (Non-Linear Model) : 0.3381

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8909 (weeks )

Biowin4 (Primary Survey Model) : 3.7940 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3108

Biowin6 (MITI Non-Linear Model): 0.0877

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4868

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): 0.000753 Pa (5.65E-006 mm Hg)

Log Koa (Koawin est ): 10.933

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

Mackay model : 0.00398

Octanol/air (Koa) model: 0.021

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.126

Mackay model : 0.242

Octanol/air (Koa) model: 0.627

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 299.2079 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.738 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec

Half-Life = 0.008 Days (at 7E11 mol/cm3)

Half-Life = 12.099 Min

Fraction sorbed to airborne particulates (phi):

0.184 (Junge-Pankow, Mackay avg)

0.627 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.229E+004 L/kg (MCI method)

Log Koc: 4.348 (MCI method)

Koc : 5.51E+004 L/kg (Kow method)

Log Koc: 4.741 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.3768 days (HL = 238.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.073 (BCF = 1184)

Log BAF Arnot-Gobas method (upper trophic) = 6.540 (BAF = 3.467e+006)

log Kow used: 8.29 (estimated)

Volatilization from Water:

Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1626 hours (67.75 days)

Half-Life from Model Lake : 1.788E+004 hours (745.2 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 0.0167 0.163 1000

Water 24.3 360 1000

Soil 74.2 720 1000

Sediment 1.5 3.24e+003 0

Persistence Time: 467 hr

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