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CAS Number: 68855-18-5


CHEM : Heptanoic acid, ester with 2,2-dimethyl-1,3-propanediol

MOL FOR: C12 H24 O3

MOL WT : 216.32

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.22

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

Boiling Pt (deg C): 292.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000108 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0144 (Modified Grain method)

Subcooled liquid VP: 0.000216 mm Hg (25 deg C, Mod-Grain method)

: 0.0287 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 208.4

log Kow used: 3.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 289.08 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 8.21E-008 atm-m3/mole (8.32E-003 Pa-m3/mole)

Group Method: 3.46E-008 atm-m3/mole (3.50E-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: 1.475E-007 atm-m3/mole (1.495E-002 Pa-m3/mole)

VP: 0.000108 mm Hg (source: MPBPVP)

WS: 208 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.22 (KowWin est)

Log Kaw used: -5.474 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.694

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9020

Biowin2 (Non-Linear Model) : 0.9948

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1075 (weeks )

Biowin4 (Primary Survey Model) : 4.0097 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9882

Biowin6 (MITI Non-Linear Model): 0.9606

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4320

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): 0.0288 Pa (0.000216 mm Hg)

Log Koa (Koawin est ): 8.694

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

Mackay model : 0.000104

Octanol/air (Koa) model: 0.000121

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00375

Mackay model : 0.00826

Octanol/air (Koa) model: 0.00961

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.2449 E-12 cm3/molecule-sec

Half-Life = 0.874 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.482 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00601 (Junge-Pankow, Mackay avg)

0.00961 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 43.85 L/kg (MCI method)

Log Koc: 1.642 (MCI method)

Koc : 169.5 L/kg (Kow method)

Log Koc: 2.229 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.073E-002 L/mol-sec

Kb Half-Life at pH 8: 1.060 years

Kb Half-Life at pH 7: 10.597 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.790 (BCF = 61.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2848 days (HL = 0.0519 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.292 (BCF = 19.6)

Log BAF Arnot-Gobas method (upper trophic) = 1.292 (BAF = 19.6)

log Kow used: 3.22 (estimated)

Volatilization from Water:

Henry LC: 3.46E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.489E+004 hours (1037 days)

Half-Life from Model Lake : 2.716E+005 hours (1.132E+004 days)

Removal In Wastewater Treatment:

Total removal: 8.06 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.92 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 0.482 21 1000

Water 24.8 360 1000

Soil 74.7 720 1000

Sediment 0.0902 3.24e+003 0

Persistence Time: 606 hr

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