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CAS Number: 28290-76-8

SMILES : CCCCCCCCCC=CCCCCC(=O)O

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------------ 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) = 6.75

Log Kow (Exper. database match) = 6.58

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 362.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.69E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00892 (Modified Grain method)

MP (exp database): 0.5 deg C

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

Water Solubility at 25 deg C (mg/L): 0.1334

log Kow used: 6.58 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.2192 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.54E-005 atm-m3/mole (2.58E+000 Pa-m3/mole)

Group Method: 9.74E-006 atm-m3/mole (9.87E-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: 1.679E-004 atm-m3/mole (1.701E+001 Pa-m3/mole)

VP: 6.69E-005 mm Hg (source: MPBPVP)

WS: 0.133 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.58 (exp database)

Log Kaw used: -2.984 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.564

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8075

Biowin2 (Non-Linear Model) : 0.8679

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2999 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1353 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7422

Biowin6 (MITI Non-Linear Model): 0.8243

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7904

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): 0.00892 Pa (6.69E-005 mm Hg)

Log Koa (Koawin est ): 9.564

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

Mackay model : 0.000336

Octanol/air (Koa) model: 0.000899

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.012

Mackay model : 0.0262

Octanol/air (Koa) model: 0.0671

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.6997 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 80.2997 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.598 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):

0.0191 (Junge-Pankow, Mackay avg)

0.0671 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3522 L/kg (MCI method)

Log Koc: 3.547 (MCI method)

Koc : 6242 L/kg (Kow method)

Log Koc: 3.795 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9803 days (HL = 9.557 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.301 (BCF = 1998)

Log BAF Arnot-Gobas method (upper trophic) = 4.424 (BAF = 2.655e+004)

log Kow used: 6.58 (expkow database)

Volatilization from Water:

Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 97.51 hours (4.063 days)

Half-Life from Model Lake : 1197 hours (49.89 days)

Removal In Wastewater Treatment:

Total removal: 93.54 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.76 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 0.227 1.32 1000

Water 26.9 208 1000

Soil 71.3 416 1000

Sediment 1.61 1.87e+003 0

Persistence Time: 280 hr

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