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CAS Number: 142-90-5


CHEM : 2-Propenoic acid, 2-methyl-, dodecyl ester

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------------ 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) = 6.68

Log Kow (Exper. database match) = 6.57

Exper. Ref: BIOBYTE STARLIST (2009)

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

Boiling Pt (deg C): 306.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)

VP (Pa, 25 deg C) : 0.189 (Modified Grain method)

MP (exp database): -7 deg C

BP (exp database): 142 @ 4 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 0.05478

log Kow used: 6.57 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.068751 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.27E-003 atm-m3/mole (3.31E+002 Pa-m3/mole)

Group Method: 1.25E-002 atm-m3/mole (1.27E+003 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: 8.678E-003 atm-m3/mole (8.793E+002 Pa-m3/mole)

VP: 0.00142 mm Hg (source: MPBPVP)

WS: 0.0548 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.57 (exp database)

Log Kaw used: -0.874 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.444

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9090

Biowin2 (Non-Linear Model) : 0.9951

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0755 (weeks )

Biowin4 (Primary Survey Model) : 3.9787 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8558

Biowin6 (MITI Non-Linear Model): 0.9204

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6699

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): 0.189 Pa (0.00142 mm Hg)

Log Koa (Koawin est ): 7.444

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

Mackay model : 1.58E-005

Octanol/air (Koa) model: 6.82E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000572

Mackay model : 0.00127

Octanol/air (Koa) model: 0.000546

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.9977 E-12 cm3/molecule-sec

Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.775 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.000919 (Junge-Pankow, Mackay avg)

0.000546 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6732 L/kg (MCI method)

Log Koc: 3.828 (MCI method)

Koc : 3.116E+004 L/kg (Kow method)

Log Koc: 4.494 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.215E-003 L/mol-sec

Kb Half-Life at pH 8: 18.080 years

Kb Half-Life at pH 7: 180.797 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.628 (BCF = 424.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0573 days (HL = 1.141 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.429 (BCF = 268.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.520 (BAF = 331.4)

log Kow used: 6.57 (expkow database)

Volatilization from Water:

Henry LC: 0.0125 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.702 hours

Half-Life from Model Lake : 152.3 hours (6.347 days)

Removal In Wastewater Treatment:

Total removal: 93.90 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 90.80 percent

Total to Air: 2.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.23 5.75 1000

Water 19.4 360 1000

Soil 76 720 1000

Sediment 3.35 3.24e+003 0

Persistence Time: 343 hr

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