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CAS Number: 68154-86-9

SMILES : CCCCCCCCC=CCCCCCCCC(=O)O[Ca]OC(=O)CCCCCCCC=CCCCCCCCC

CHEM : Fatty acids, tall-oil, calcium salts

MOL FOR: C36 H66 O4 Ca1

MOL WT : 603.00

------------------------------ 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) = 13.91

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

Boiling Pt (deg C): 668.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 291.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.3E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.73E-013 (Modified Grain method)

Subcooled liquid VP: 1.18E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.57E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.038e-010

log Kow used: 13.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.03e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

SHOULD NOT BE PROFILED

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

Bond Method : Incomplete

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.061E-006 atm-m3/mole (5.128E-001 Pa-m3/mole)

VP: 1.3E-015 mm Hg (source: MPBPVP)

WS: 2.04E-010 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6773

Biowin2 (Non-Linear Model) : 0.1339

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4633 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5159 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3274

Biowin6 (MITI Non-Linear Model): 0.0628

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4751

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.57E-010 Pa (1.18E-012 mm Hg)

Log Koa (): not available

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

Mackay model : 1.91E+004

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 149.0007 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 164.2007 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.782 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):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.35E+007 L/kg (MCI method)

Log Koc: 7.922 (MCI method)

Koc : 1.447E+008 L/kg (Kow method)

Log Koc: 8.161 (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 = 0.739 (BCF = 5.485 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.8222 days (HL = 664 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8994)

Log BAF Arnot-Gobas method (upper trophic) = 1.466 (BAF = 29.22)

log Kow used: 13.91 (estimated)

Volatilization from Water:

Henry LC: 5.06E-006 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 286.6 hours (11.94 days)

Half-Life from Model Lake : 3332 hours (138.8 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0282 0.655 1000

Water 17.5 900 1000

Soil 82.4 1.8e+003 1000

Sediment 0.0215 8.1e+003 0

Persistence Time: 1.08e+003 hr

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