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CAS Number: 83797-45-9

SMILES : C=CCCCCCCCCCCCC(CC(CO)O)O

CHEM :

MOL FOR: C17 H34 O3

MOL WT : 286.46

------------------------------ 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) = 4.42

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

Boiling Pt (deg C): 407.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.67E-007 (Modified Grain method)

Subcooled liquid VP: 1.88E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.51E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.478

log Kow used: 4.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42.484 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.50E-007 atm-m3/mole (2.53E-002 Pa-m3/mole)

Group Method: 9.96E-014 atm-m3/mole (1.01E-008 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: 1.901E-010 atm-m3/mole (1.927E-005 Pa-m3/mole)

VP: 1.25E-009 mm Hg (source: MPBPVP)

WS: 2.48 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.42 (KowWin est)

Log Kaw used: -4.991 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.411

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0874

Biowin2 (Non-Linear Model) : 0.9084

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0460 (weeks )

Biowin4 (Primary Survey Model) : 3.8228 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9030

Biowin6 (MITI Non-Linear Model): 0.9392

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0200

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): 2.51E-006 Pa (1.88E-008 mm Hg)

Log Koa (Koawin est ): 9.411

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

Mackay model : 1.2

Octanol/air (Koa) model: 0.000632

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.977

Mackay model : 0.99

Octanol/air (Koa) model: 0.0482

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 67.9784 E-12 cm3/molecule-sec

Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.888 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.984 (Junge-Pankow, Mackay avg)

0.0482 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1051 L/kg (MCI method)

Log Koc: 3.022 (MCI method)

Koc : 352.4 L/kg (Kow method)

Log Koc: 2.547 (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 = 1.208 (BCF = 16.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8698 days (HL = 0.135 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.755 (BCF = 56.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.755 (BAF = 56.88)

log Kow used: 4.42 (estimated)

Volatilization from Water:

Henry LC: 2.5E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3965 hours (165.2 days)

Half-Life from Model Lake : 4.34E+004 hours (1808 days)

Removal In Wastewater Treatment:

Total removal: 51.76 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 51.27 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.264 3.24 1000

Water 23.2 360 1000

Soil 75.7 720 1000

Sediment 0.856 3.24e+003 0

Persistence Time: 500 hr

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