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CAS Number: 30899-62-8

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

CHEM : Dodecanoic acid, ester with 1,2,3-propanetriol diacetate

MOL FOR: C19 H34 O6

MOL WT : 358.48

------------------------------ 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) = 5.27

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

Boiling Pt (deg C): 377.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0036 (Modified Grain method)

Subcooled liquid VP: 2.9E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00386 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1725

log Kow used: 5.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.39297 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.98E-008 atm-m3/mole (3.02E-003 Pa-m3/mole)

Group Method: 1.62E-009 atm-m3/mole (1.64E-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: 7.383E-005 atm-m3/mole (7.481E+000 Pa-m3/mole)

VP: 2.7E-005 mm Hg (source: MPBPVP)

WS: 0.172 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.27 (KowWin est)

Log Kaw used: -5.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.184

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2079

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1259 (weeks )

Biowin4 (Primary Survey Model) : 4.2865 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2204

Biowin6 (MITI Non-Linear Model): 0.9903

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9412

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): 0.00387 Pa (2.9E-005 mm Hg)

Log Koa (Koawin est ): 11.184

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

Mackay model : 0.000776

Octanol/air (Koa) model: 0.0375

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0273

Mackay model : 0.0584

Octanol/air (Koa) model: 0.75

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.4332 E-12 cm3/molecule-sec

Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.988 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0429 (Junge-Pankow, Mackay avg)

0.75 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.723E+004 L/kg (MCI method)

Log Koc: 4.236 (MCI method)

Koc : 5116 L/kg (Kow method)

Log Koc: 3.709 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.161E-001 L/mol-sec

Kb Half-Life at pH 8: 19.280 days

Kb Half-Life at pH 7: 192.801 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.772 (BCF = 59.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2485 days (HL = 0.005642 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.089 (BCF = 12.28)

Log BAF Arnot-Gobas method (upper trophic) = 1.089 (BAF = 12.28)

log Kow used: 5.27 (estimated)

Volatilization from Water:

Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.843E+005 hours (2.851E+004 days)

Half-Life from Model Lake : 7.465E+006 hours (3.11E+005 days)

Removal In Wastewater Treatment:

Total removal: 84.60 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 83.87 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 0.0263 12 1000

Water 14.6 360 1000

Soil 78.1 720 1000

Sediment 7.28 3.24e+003 0

Persistence Time: 824 hr

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