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CAS Number: 70693-32-2


CHEM : Decanoic acid, mixed esters with neopentyl glycol and octanoic acid

MOL FOR: C23 H44 O4

MOL WT : 384.60

------------------------------ 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) = 8.64

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

Boiling Pt (deg C): 393.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.69E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00103 (Modified Grain method)

Subcooled liquid VP: 1.21E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00162 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0001587

log Kow used: 8.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00033962 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.85E-005 atm-m3/mole (6.94E+000 Pa-m3/mole)

Group Method: 2.50E-005 atm-m3/mole (2.54E+000 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: 2.452E-002 atm-m3/mole (2.485E+003 Pa-m3/mole)

VP: 7.69E-006 mm Hg (source: MPBPVP)

WS: 0.000159 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.64 (KowWin est)

Log Kaw used: -2.553 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.193

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9457

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0142 (weeks )

Biowin4 (Primary Survey Model) : 4.1355 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1153

Biowin6 (MITI Non-Linear Model): 0.9750

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3077

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): 0.00161 Pa (1.21E-005 mm Hg)

Log Koa (Koawin est ): 11.193

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

Mackay model : 0.00186

Octanol/air (Koa) model: 0.0383

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0629

Mackay model : 0.129

Octanol/air (Koa) model: 0.754

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.4857 E-12 cm3/molecule-sec

Half-Life = 0.498 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.974 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0962 (Junge-Pankow, Mackay avg)

0.754 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.437E+004 L/kg (MCI method)

Log Koc: 4.735 (MCI method)

Koc : 3.741E+005 L/kg (Kow method)

Log Koc: 5.573 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.015E-002 L/mol-sec

Kb Half-Life at pH 8: 266.102 days

Kb Half-Life at pH 7: 7.285 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.723 (BCF = 528.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2510 days (HL = 0.5611 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.532 (BCF = 3.407)

Log BAF Arnot-Gobas method (upper trophic) = 0.698 (BAF = 4.99)

log Kow used: 8.64 (estimated)

Volatilization from Water:

Henry LC: 2.5E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 47.93 hours (1.997 days)

Half-Life from Model Lake : 687.3 hours (28.64 days)

Removal In Wastewater Treatment:

Total removal: 94.03 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 0.983 11.9 1000

Water 23.6 360 1000

Soil 73.7 720 1000

Sediment 1.66 3.24e+003 0

Persistence Time: 482 hr

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