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CAS Number: 676-30-2

SMILES : CCCCCCCCCCCCC#CCCCC(=O)O

CHEM :

MOL FOR: C18 H32 O2

MOL WT : 280.45

------------------------------ 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) = 7.23

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

Boiling Pt (deg C): 390.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 148.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.73E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00116 (Modified Grain method)

MP (exp database): 48 deg C

Subcooled liquid VP: 1.42E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00189 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.02652

log Kow used: 7.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.02968 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 : 3.18E-006 atm-m3/mole (3.22E-001 Pa-m3/mole)

Group Method: 8.48E-007 atm-m3/mole (8.59E-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: 1.215E-004 atm-m3/mole (1.231E+001 Pa-m3/mole)

VP: 8.73E-006 mm Hg (source: MPBPVP)

WS: 0.0265 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.23 (KowWin est)

Log Kaw used: -3.886 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.116

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7951

Biowin2 (Non-Linear Model) : 0.8195

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2423 (weeks )

Biowin4 (Primary Survey Model) : 4.0977 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7512

Biowin6 (MITI Non-Linear Model): 0.8315

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9894

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): 0.00189 Pa (1.42E-005 mm Hg)

Log Koa (Koawin est ): 11.116

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

Mackay model : 0.00158

Octanol/air (Koa) model: 0.0321

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0541

Mackay model : 0.113

Octanol/air (Koa) model: 0.719

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.1258 E-12 cm3/molecule-sec

Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.783 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.0833 (Junge-Pankow, Mackay avg)

0.719 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.17E+004 L/kg (MCI method)

Log Koc: 4.068 (MCI method)

Koc : 1.428E+004 L/kg (Kow method)

Log Koc: 4.155 (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) = 0.9637 days (HL = 9.198 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.890 (BCF = 776.2)

Log BAF Arnot-Gobas method (upper trophic) = 4.497 (BAF = 3.142e+004)

log Kow used: 7.23 (estimated)

Volatilization from Water:

Henry LC: 8.48E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1158 hours (48.25 days)

Half-Life from Model Lake : 1.277E+004 hours (532.2 days)

Removal In Wastewater Treatment:

Total removal: 93.92 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.14 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 0.492 5.56 1000

Water 23 360 1000

Soil 72.1 720 1000

Sediment 4.36 3.24e+003 0

Persistence Time: 490 hr

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