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CAS Num: 000060-33-3

SMILES : O=C(O)CCCCCCCC=CCC=CCCCCC

CHEM : 9,12-Octadecadienoic acid (Z,Z)-

MOL FOR: C18 H32 O2

MOL WT : 280.45

------------------------------ 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) = 7.51

Log Kow (Exper. database match) = 7.05

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 389.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.74E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00765 (Modified Grain method)

MP (exp database): -8.5 deg C

BP (exp database): 365.2 deg C

VP (exp database): 8.68E-07 mm Hg (1.16E-004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.03771

log Kow used: 7.05 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.045077 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 : 3.94E-005 atm-m3/mole (4.00E+000 Pa-m3/mole)

Group Method: 5.11E-006 atm-m3/mole (5.18E-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: 5.617E-004 atm-m3/mole (5.691E+001 Pa-m3/mole)

VP: 5.74E-005 mm Hg (source: MPBPVP)

WS: 0.0377 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.05 (exp database)

Log Kaw used: -2.793 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.843

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) : 0.6771

Biowin6 (MITI Non-Linear Model): 0.7008

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6433

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): 0.000116 Pa (8.68E-007 mm Hg)

Log Koa (Koawin est ): 9.843

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

Mackay model : 0.0259

Octanol/air (Koa) model: 0.00171

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.484

Mackay model : 0.675

Octanol/air (Koa) model: 0.12

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 128.6207 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 143.8207 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.998 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.579 (Junge-Pankow, Mackay avg)

0.12 (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 : 1.136E+004 L/kg (Kow method)

Log Koc: 4.055 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2557 days (HL = 18.02 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.275 (BCF = 1882)

Log BAF Arnot-Gobas method (upper trophic) = 5.202 (BAF = 1.594e+005)

log Kow used: 7.05 (expkow database)

Volatilization from Water:

Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 193.6 hours (8.066 days)

Half-Life from Model Lake : 2252 hours (93.84 days)

Removal In Wastewater Treatment:

Total removal: 93.87 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.09 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 0.069 0.691 1000

Water 23 360 1000

Soil 71.8 720 1000

Sediment 5.15 3.24e+003 0

Persistence Time: 482 hr

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