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CAS Number: 13945-76-1


CHEM : Dodecanoic acid, dodecyl ester

MOL FOR: C24 H48 O2

MOL WT : 368.65

------------------------------ 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) = 10.69

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

Boiling Pt (deg C): 407.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 126.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.42E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.23E-005 (Modified Grain method)

Subcooled liquid VP: 5.61E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000748 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.571e-006

log Kow used: 10.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.9623e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.73E-002 atm-m3/mole (6.82E+003 Pa-m3/mole)

Group Method: 1.58E-001 atm-m3/mole (1.60E+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: 7.362E-002 atm-m3/mole (7.460E+003 Pa-m3/mole)

VP: 5.42E-007 mm Hg (source: MPBPVP)

WS: 3.57E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.69 (KowWin est)

Log Kaw used: 0.440 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.250

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9631

Biowin2 (Non-Linear Model) : 0.9961

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1214 (weeks )

Biowin4 (Primary Survey Model) : 4.0830 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9977

Biowin6 (MITI Non-Linear Model): 0.9673

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7591

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): 0.000748 Pa (5.61E-006 mm Hg)

Log Koa (Koawin est ): 10.250

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

Mackay model : 0.00401

Octanol/air (Koa) model: 0.00437

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.127

Mackay model : 0.243

Octanol/air (Koa) model: 0.259

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.8483 E-12 cm3/molecule-sec

Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.449 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.185 (Junge-Pankow, Mackay avg)

0.259 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.543E+005 L/kg (MCI method)

Log Koc: 5.980 (MCI method)

Koc : 5.922E+006 L/kg (Kow method)

Log Koc: 6.772 (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 v3.00):

Log BCF from regression-based method = 1.721 (BCF = 52.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1078 days (HL = 12.82 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.147 (BCF = 1.403)

Log BAF Arnot-Gobas method (upper trophic) = 2.071 (BAF = 117.6)

log Kow used: 10.69 (estimated)

Volatilization from Water:

Henry LC: 0.158 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.966 hours

Half-Life from Model Lake : 182.4 hours (7.602 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 0.793 8.9 1000

Water 24.3 360 1000

Soil 74.6 720 1000

Sediment 0.28 3.24e+003 0

Persistence Time: 470 hr

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