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CAS Number: 58958-60-4

SMILES : O=C(C(C)(C)C)OCCCCCCCCCCCCCCCC(C)C

CHEM : Propanoic acid, 2,2-dimethyl-, isooctadecyl ester

MOL FOR: C23 H46 O2

MOL WT : 354.62

------------------------------ 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) = 10.01

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

Boiling Pt (deg C): 376.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 105.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.87E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000649 (Modified Grain method)

Subcooled liquid VP: 3.02E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00403 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.641e-005

log Kow used: 10.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.0478e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.07E-002 atm-m3/mole (5.14E+003 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: 1.385E-001 atm-m3/mole (1.403E+004 Pa-m3/mole)

VP: 4.87E-006 mm Hg (source: MPBPVP)

WS: 1.64E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.01 (KowWin est)

Log Kaw used: 0.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.693

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5690

Biowin2 (Non-Linear Model) : 0.5816

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3436 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4116 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7611

Biowin6 (MITI Non-Linear Model): 0.8282

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4998

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): 0.00403 Pa (3.02E-005 mm Hg)

Log Koa (Koawin est ): 9.693

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

Mackay model : 0.000745

Octanol/air (Koa) model: 0.00121

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0262

Mackay model : 0.0563

Octanol/air (Koa) model: 0.0883

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.8434 E-12 cm3/molecule-sec

Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.166 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0412 (Junge-Pankow, Mackay avg)

0.0883 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.976E+005 L/kg (MCI method)

Log Koc: 5.474 (MCI method)

Koc : 2.491E+006 L/kg (Kow method)

Log Koc: 6.396 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.209E-003 L/mol-sec

Kb Half-Life at pH 8: 9.945 years

Kb Half-Life at pH 7: 99.447 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.052 (BCF = 112.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9684 days (HL = 9.297 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.425 (BCF = 2.66)

Log BAF Arnot-Gobas method (upper trophic) = 2.382 (BAF = 240.7)

log Kow used: 10.01 (estimated)

Volatilization from Water:

Henry LC: 0.0507 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.943 hours

Half-Life from Model Lake : 179.1 hours (7.463 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.453 10.3 1000

Water 18.5 900 1000

Soil 80.4 1.8e+003 1000

Sediment 0.642 8.1e+003 0

Persistence Time: 1.01e+003 hr

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