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CAS Number: 2998-04-1

SMILES : O=C(OCC=C)CCCCC(=O)OCC=C

CHEM : Hexanedioic acid, di-2-propenyl ester

MOL FOR: C12 H18 O4

MOL WT : 226.27

------------------------------ 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) = 3.08

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

Boiling Pt (deg C): 259.18 (Adapted Stein & Brown method)

Melting Pt (deg C): -29.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0166 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.22 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 74.86

log Kow used: 3.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 70.19 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.68E-006 atm-m3/mole (1.71E-001 Pa-m3/mole)

Group Method: 2.45E-007 atm-m3/mole (2.48E-002 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: 6.602E-005 atm-m3/mole (6.689E+000 Pa-m3/mole)

VP: 0.0166 mm Hg (source: MPBPVP)

WS: 74.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.08 (KowWin est)

Log Kaw used: -4.163 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.243

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9882

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9796 (weeks )

Biowin4 (Primary Survey Model) : 3.9792 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0601

Biowin6 (MITI Non-Linear Model): 0.9743

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8946

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): 2.21 Pa (0.0166 mm Hg)

Log Koa (Koawin est ): 7.243

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

Mackay model : 1.36E-006

Octanol/air (Koa) model: 4.3E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.9E-005

Mackay model : 0.000108

Octanol/air (Koa) model: 0.000344

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.1272 E-12 cm3/molecule-sec

Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.171 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec

Half-Life = 0.477 Days (at 7E11 mol/cm3)

Half-Life = 11.460 Hrs

Fraction sorbed to airborne particulates (phi):

7.87E-005 (Junge-Pankow, Mackay avg)

0.000344 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 104.9 L/kg (MCI method)

Log Koc: 2.021 (MCI method)

Koc : 314.5 L/kg (Kow method)

Log Koc: 2.498 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.634E-001 L/mol-sec

Kb Half-Life at pH 8: 49.085 days

Kb Half-Life at pH 7: 1.344 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.698 (BCF = 49.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9540 days (HL = 0.01112 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.788 (BCF = 6.143)

Log BAF Arnot-Gobas method (upper trophic) = 0.788 (BAF = 6.143)

log Kow used: 3.08 (estimated)

Volatilization from Water:

Henry LC: 2.45E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3596 hours (149.8 days)

Half-Life from Model Lake : 3.936E+004 hours (1640 days)

Removal In Wastewater Treatment:

Total removal: 6.44 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.30 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.31 3.15 1000

Water 27.5 360 1000

Soil 72 720 1000

Sediment 0.166 3.24e+003 0

Persistence Time: 452 hr

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