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CAS Number: 55195-19-2


CHEM : 2-methylbutyl dodecanoate

MOL FOR: C17 H34 O2

MOL WT : 270.46

------------------------------ 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) = 7.17

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

Boiling Pt (deg C): 316.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00054 (Modified Grain method)

VP (Pa, 25 deg C) : 0.072 (Modified Grain method)

Subcooled liquid VP: 0.000812 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.01354

log Kow used: 7.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.020917 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 9.26E-003 atm-m3/mole (9.38E+002 Pa-m3/mole)

Group Method: 1.69E-002 atm-m3/mole (1.71E+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: 1.419E-002 atm-m3/mole (1.438E+003 Pa-m3/mole)

VP: 0.00054 mm Hg (source: MPBPVP)

WS: 0.0135 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.17 (KowWin est)

Log Kaw used: -0.422 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.592

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9014

Biowin2 (Non-Linear Model) : 0.9939

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0400 (weeks )

Biowin4 (Primary Survey Model) : 3.9556 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7948

Biowin6 (MITI Non-Linear Model): 0.9069

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5975

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): 0.108 Pa (0.000812 mm Hg)

Log Koa (Koawin est ): 7.592

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

Mackay model : 2.77E-005

Octanol/air (Koa) model: 9.59E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.001

Mackay model : 0.00221

Octanol/air (Koa) model: 0.000767

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.2331 E-12 cm3/molecule-sec

Half-Life = 0.556 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.673 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00161 (Junge-Pankow, Mackay avg)

0.000767 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.258E+004 L/kg (MCI method)

Log Koc: 4.100 (MCI method)

Koc : 6.69E+004 L/kg (Kow method)

Log Koc: 4.825 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec

Kb Half-Life at pH 8: 1.414 years

Kb Half-Life at pH 7: 14.145 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.442 (BCF = 2765 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0825 days (HL = 1.209 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.087 (BCF = 122.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.351 (BAF = 224.6)

log Kow used: 7.18 (estimated)

Volatilization from Water:

Henry LC: 0.0169 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.735 hours

Half-Life from Model Lake : 156.8 hours (6.534 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.43 percent

Total to Air: 0.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.14 13.3 1000

Water 20 360 1000

Soil 73.5 720 1000

Sediment 4.31 3.24e+003 0

Persistence Time: 381 hr

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