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CAS Num: 000693-80-1

SMILES : CCCCCCCCC=CCCCCCCCCC(=O)C

CHEM :

MOL FOR: C20 H38 O1

MOL WT : 294.53

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 7.90

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

Boiling Pt (deg C): 360.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.57E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00476 (Modified Grain method)

Subcooled liquid VP: 0.000158 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.002374

log Kow used: 7.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0022283 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.39E-003 atm-m3/mole (5.46E+002 Pa-m3/mole)

Group Method: 3.70E-003 atm-m3/mole (3.75E+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: 5.828E-003 atm-m3/mole (5.905E+002 Pa-m3/mole)

VP: 3.57E-005 mm Hg (source: MPBPVP)

WS: 0.00237 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.90 (KowWin est)

Log Kaw used: -0.657 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.557

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7226

Biowin2 (Non-Linear Model) : 0.5541

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8242 (weeks )

Biowin4 (Primary Survey Model) : 3.6697 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7081

Biowin6 (MITI Non-Linear Model): 0.8014

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2101

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): 0.0211 Pa (0.000158 mm Hg)

Log Koa (Koawin est ): 8.557

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

Mackay model : 0.000142

Octanol/air (Koa) model: 8.85E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00512

Mackay model : 0.0113

Octanol/air (Koa) model: 0.00703

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 79.5882 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 87.1882 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.472 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):

0.00819 (Junge-Pankow, Mackay avg)

0.00703 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.677E+004 L/kg (MCI method)

Log Koc: 4.825 (MCI method)

Koc : 3.093E+005 L/kg (Kow method)

Log Koc: 5.490 (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 = 3.087 (BCF = 1222 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0400 days (HL = 10.97 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.389 (BCF = 245.1)

Log BAF Arnot-Gobas method (upper trophic) = 4.463 (BAF = 2.907e+004)

log Kow used: 7.90 (estimated)

Volatilization from Water:

Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.023 hours

Half-Life from Model Lake : 166 hours (6.915 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.20 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.145 1.28 1000

Water 20.1 360 1000

Soil 71.9 720 1000

Sediment 7.85 3.24e+003 0

Persistence Time: 477 hr

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