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CAS Number: 5561-99-9

SMILES : CCCCCCCCC=CCCCCCCCCCC(=O)O

CHEM :

MOL FOR: C20 H38 O2

MOL WT : 310.52

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 8.71

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

Boiling Pt (deg C): 408.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 149.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.07E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000676 (Modified Grain method)

MP (exp database): 23 deg C

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

Water Solubility at 25 deg C (mg/L): 0.0009611

log Kow used: 8.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0019024 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 : 7.90E-005 atm-m3/mole (8.01E+000 Pa-m3/mole)

Group Method: 3.88E-005 atm-m3/mole (3.93E+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: 2.155E-003 atm-m3/mole (2.184E+002 Pa-m3/mole)

VP: 5.07E-006 mm Hg (source: MPBPVP)

WS: 0.000961 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.71 (KowWin est)

Log Kaw used: -2.491 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.201

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7808

Biowin2 (Non-Linear Model) : 0.7476

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1759 (weeks )

Biowin4 (Primary Survey Model) : 4.0544 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7729

Biowin6 (MITI Non-Linear Model): 0.8381

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8943

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): 0.000676 Pa (5.07E-006 mm Hg)

Log Koa (Koawin est ): 11.201

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

Mackay model : 0.00444

Octanol/air (Koa) model: 0.039

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.138

Mackay model : 0.262

Octanol/air (Koa) model: 0.757

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 78.3519 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 85.9519 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.493 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):

0.2 (Junge-Pankow, Mackay avg)

0.757 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.885E+004 L/kg (MCI method)

Log Koc: 4.589 (MCI method)

Koc : 9.408E+004 L/kg (Kow method)

Log Koc: 4.973 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5883 days (HL = 38.75 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.125 (BCF = 133.4)

Log BAF Arnot-Gobas method (upper trophic) = 5.099 (BAF = 1.257e+005)

log Kow used: 8.71 (estimated)

Volatilization from Water:

Henry LC: 3.88E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 28.39 hours (1.183 days)

Half-Life from Model Lake : 457.5 hours (19.06 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 0.131 1.29 1000

Water 24.3 360 1000

Soil 74.5 720 1000

Sediment 1.05 3.24e+003 0

Persistence Time: 465 hr

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