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CAS Number: 36078-10-1


CHEM : 9-Octadecenoic acid (Z)-, dodecyl ester

MOL FOR: C30 H58 O2

MOL WT : 450.80

------------------------------ 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) = 13.42

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

Boiling Pt (deg C): 480.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 179.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.86E-007 (Modified Grain method)

Subcooled liquid VP: 8.66E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.15E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.121e-009

log Kow used: 13.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.508e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.24E-001 atm-m3/mole (3.28E+004 Pa-m3/mole)

Group Method: 3.30E-001 atm-m3/mole (3.34E+004 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: 2.490E-001 atm-m3/mole (2.523E+004 Pa-m3/mole)

VP: 2.15E-009 mm Hg (source: MPBPVP)

WS: 5.12E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.42 (KowWin est)

Log Kaw used: 1.122 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.298

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9240

Biowin2 (Non-Linear Model) : 0.9876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9399 (weeks )

Biowin4 (Primary Survey Model) : 3.9644 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9634

Biowin6 (MITI Non-Linear Model): 0.9422

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7160

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): 1.15E-005 Pa (8.66E-008 mm Hg)

Log Koa (Koawin est ): 12.298

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

Mackay model : 0.26

Octanol/air (Koa) model: 0.488

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.904

Mackay model : 0.954

Octanol/air (Koa) model: 0.975

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.3720 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 97.9720 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.929 (Junge-Pankow, Mackay avg)

0.975 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.496E+007 L/kg (MCI method)

Log Koc: 7.544 (MCI method)

Koc : 1.917E+008 L/kg (Kow method)

Log Koc: 8.283 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec

Kb Half-Life at pH 8: 2.040 years

Kb Half-Life at pH 7: 20.398 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.979 (BCF = 9.534 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.0311 days (HL = 107.4 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8995)

Log BAF Arnot-Gobas method (upper trophic) = 1.226 (BAF = 16.82)

log Kow used: 13.42 (estimated)

Volatilization from Water:

Henry LC: 0.33 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.17 hours

Half-Life from Model Lake : 201.7 hours (8.404 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 0.115 1.21 1000

Water 24.1 360 1000

Soil 75.8 720 1000

Sediment 0.0189 3.24e+003 0

Persistence Time: 475 hr

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