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CAS Number: 61789-31-9

SMILES : CCCCCCCCCCCC(=O)O([Na])

CHEM : Fatty acids, coco, sodium salts

MOL FOR: C12 H23 O2 Na1

MOL WT : 222.31

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.19

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

Boiling Pt (deg C): 508.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 216.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.04E-008 (Modified Grain method)

Subcooled liquid VP: 1.68E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.24E-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): 3244

log Kow used: 1.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.0231 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.35E-006 atm-m3/mole (9.47E-001 Pa-m3/mole)

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: 1.380E-014 atm-m3/mole (1.398E-009 Pa-m3/mole)

VP: 1.53E-010 mm Hg (source: MPBPVP)

WS: 3.24E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.19 (KowWin est)

Log Kaw used: -3.418 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.608

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8333

Biowin2 (Non-Linear Model) : 0.9341

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2134 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7919

Biowin6 (MITI Non-Linear Model): 0.8995

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8855

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): 2.24E-006 Pa (1.68E-008 mm Hg)

Log Koa (Koawin est ): 4.608

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

Mackay model : 1.34

Octanol/air (Koa) model: 9.95E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.98

Mackay model : 0.991

Octanol/air (Koa) model: 7.96E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.9766 E-12 cm3/molecule-sec

Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.891 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.985 (Junge-Pankow, Mackay avg)

7.96E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 319.3 L/kg (MCI method)

Log Koc: 2.504 (MCI method)

Koc : 6.516 L/kg (Kow method)

Log Koc: 0.814 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1723 days (HL = 0.6726 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.424 (BCF = 265.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.424 (BAF = 265.7)

log Kow used: 4.60 (expkow database)

Volatilization from Water:

Henry LC: 9.35E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 94.89 hours (3.954 days)

Half-Life from Model Lake : 1160 hours (48.34 days)

Removal In Wastewater Treatment:

Total removal: 2.42 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.31 19.8 1000

Water 22.8 208 1000

Soil 75.7 416 1000

Sediment 0.242 1.87e+003 0

Persistence Time: 353 hr

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