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CAS Number: 68171-38-0

SMILES : CC(CCCCCCCCCCCCCCC(=O)OCC(C)O)C

CHEM : Isooctadecanoic acid, monoester with 1,2-propanediol

MOL FOR: C21 H42 O3

MOL WT : 342.57

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 7.60

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

Boiling Pt (deg C): 397.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 122.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.05E-006 (Modified Grain method)

Subcooled liquid VP: 2.13E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.84E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.00717

log Kow used: 7.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0076702 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)

Group Method: 1.28E-006 atm-m3/mole (1.30E-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: 1.440E-006 atm-m3/mole (1.459E-001 Pa-m3/mole)

VP: 2.29E-008 mm Hg (source: MPBPVP)

WS: 0.00717 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.60 (KowWin est)

Log Kaw used: -4.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.967

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9174

Biowin2 (Non-Linear Model) : 0.9658

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7423 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8390

Biowin6 (MITI Non-Linear Model): 0.9159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9601

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): 2.84E-005 Pa (2.13E-007 mm Hg)

Log Koa (Koawin est ): 11.967

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

Mackay model : 0.106

Octanol/air (Koa) model: 0.228

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.792

Mackay model : 0.894

Octanol/air (Koa) model: 0.948

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.9436 E-12 cm3/molecule-sec

Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.018 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.843 (Junge-Pankow, Mackay avg)

0.948 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9776 L/kg (MCI method)

Log Koc: 3.990 (MCI method)

Koc : 4.486E+004 L/kg (Kow method)

Log Koc: 4.652 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.233 (BCF = 1710 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1858 days (HL = 0.6519 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.475 (BCF = 29.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.636 (BAF = 43.24)

log Kow used: 7.60 (estimated)

Volatilization from Water:

Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 848.5 hours (35.35 days)

Half-Life from Model Lake : 9411 hours (392.1 days)

Removal In Wastewater Treatment:

Total removal: 93.99 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.21 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 0.221 8.04 1000

Water 15.2 900 1000

Soil 81.7 1.8e+003 1000

Sediment 2.91 8.1e+003 0

Persistence Time: 1.25e+003 hr

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