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CAS Num: 000106-18-3


CHEM : Dodecanoic acid, butyl ester

MOL FOR: C16 H32 O2

MOL WT : 256.43

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 6.76

Log Kow (Exper. database match) = 6.51

Exper. Ref: KROP,HB ET AL. (1997)

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

Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00136 (Modified Grain method)

VP (Pa, 25 deg C) : 0.181 (Modified Grain method)

MP (exp database): -15.5 deg C

BP (exp database): 306.8 deg C

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

Water Solubility at 25 deg C (mg/L): 0.06006

log Kow used: 6.51 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.040752 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.97E-003 atm-m3/mole (7.07E+002 Pa-m3/mole)

Group Method: 9.96E-003 atm-m3/mole (1.01E+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: 7.640E-003 atm-m3/mole (7.742E+002 Pa-m3/mole)

VP: 0.00136 mm Hg (source: MPBPVP)

WS: 0.0601 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.51 (exp database)

Log Kaw used: -0.545 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.055

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0165

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3694 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2449 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9362

Biowin6 (MITI Non-Linear Model): 0.9605

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5512

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): 0.181 Pa (0.00136 mm Hg)

Log Koa (Koawin est ): 7.055

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

Mackay model : 1.65E-005

Octanol/air (Koa) model: 2.79E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000597

Mackay model : 0.00132

Octanol/air (Koa) model: 0.000223

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.5439 E-12 cm3/molecule-sec

Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.316 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000959 (Junge-Pankow, Mackay avg)

0.000223 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7843 L/kg (MCI method)

Log Koc: 3.894 (MCI method)

Koc : 2.887E+004 L/kg (Kow method)

Log Koc: 4.460 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec

Kb Half-Life at pH 8: 331.881 days

Kb Half-Life at pH 7: 9.086 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.588 (BCF = 387.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0815 days (HL = 0.8289 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.318 (BCF = 207.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.363 (BAF = 230.8)

log Kow used: 6.51 (expkow database)

Volatilization from Water:

Henry LC: 0.00996 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.728 hours

Half-Life from Model Lake : 153.1 hours (6.38 days)

Removal In Wastewater Treatment:

Total removal: 93.80 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 90.88 percent

Total to Air: 2.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.42 14.6 1000

Water 21.2 208 1000

Soil 72.7 416 1000

Sediment 2.72 1.87e+003 0

Persistence Time: 244 hr

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