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CAS Number: 22788-19-8

SMILES : CCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCC

CHEM : 2-dodecanoyloxypropyl dodecanoate

MOL FOR: C27 H52 O4

MOL WT : 440.71

------------------------------ 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) = 10.64

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

Boiling Pt (deg C): 444.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 74.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.08E-005 (Modified Grain method)

Subcooled liquid VP: 6.83E-007 mm Hg (25 deg C, Mod-Grain method)

: 9.11E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.385e-006

log Kow used: 10.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.8842e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.13E-004 atm-m3/mole (2.15E+001 Pa-m3/mole)

Group Method: 1.38E-004 atm-m3/mole (1.39E+001 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: 9.672E-002 atm-m3/mole (9.800E+003 Pa-m3/mole)

VP: 2.31E-007 mm Hg (source: MPBPVP)

WS: 1.39E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.64 (KowWin est)

Log Kaw used: -2.060 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.700

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1030

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1024 (weeks )

Biowin4 (Primary Survey Model) : 4.2080 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0768

Biowin6 (MITI Non-Linear Model): 0.9752

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6856

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): 9.11E-005 Pa (6.83E-007 mm Hg)

Log Koa (Koawin est ): 12.700

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

Mackay model : 0.0329

Octanol/air (Koa) model: 1.23

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.543

Mackay model : 0.725

Octanol/air (Koa) model: 0.99

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.7766 E-12 cm3/molecule-sec

Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.039 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.634 (Junge-Pankow, Mackay avg)

0.99 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.504E+005 L/kg (MCI method)

Log Koc: 5.875 (MCI method)

Koc : 4.778E+006 L/kg (Kow method)

Log Koc: 6.679 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.694E-002 L/mol-sec

Kb Half-Life at pH 8: 217.183 days

Kb Half-Life at pH 7: 5.946 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.742 (BCF = 55.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2035 days (HL = 1.598 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.016 (BCF = 0.9649)

Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.348)

log Kow used: 10.64 (estimated)

Volatilization from Water:

Henry LC: 0.000138 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 11.05 hours

Half-Life from Model Lake : 296.6 hours (12.36 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.578 8.08 1000

Water 22.6 360 1000

Soil 76.6 720 1000

Sediment 0.229 3.24e+003 0

Persistence Time: 512 hr

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