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CAS Number: 6402-36-4

SMILES : OC(=O)CCCCCCCCC=CC(=O)O

CHEM : (E)-dodec-2-enedioic acid

MOL FOR: C12 H20 O4

MOL WT : 228.29

------------------------------ 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) = 2.96

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

Boiling Pt (deg C): 386.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 143.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.2E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 8.26E-005 (Modified Grain method)

MP (exp database): 165.5 deg C

Subcooled liquid VP: 1.73E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00231 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 229.1

log Kow used: 2.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 168.95 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.45E-011 atm-m3/mole (2.48E-006 Pa-m3/mole)

Group Method: 1.51E-012 atm-m3/mole (1.53E-007 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: 8.129E-010 atm-m3/mole (8.237E-005 Pa-m3/mole)

VP: 6.2E-007 mm Hg (source: MPBPVP)

WS: 229 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.96 (KowWin est)

Log Kaw used: -8.999 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.959

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7842

Biowin2 (Non-Linear Model) : 0.7414

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4239 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2895 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8030

Biowin6 (MITI Non-Linear Model): 0.8452

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2705

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): 0.00231 Pa (1.73E-005 mm Hg)

Log Koa (Koawin est ): 11.959

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

Mackay model : 0.0013

Octanol/air (Koa) model: 0.223

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0449

Mackay model : 0.0942

Octanol/air (Koa) model: 0.947

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.2687 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 33.9287 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0696 (Junge-Pankow, Mackay avg)

0.947 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 891.9 L/kg (MCI method)

Log Koc: 2.950 (MCI method)

Koc : 62.09 L/kg (Kow method)

Log Koc: 1.793 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0611 days (HL = 0.8687 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.882 (BCF = 76.19)

Log BAF Arnot-Gobas method (upper trophic) = 1.882 (BAF = 76.19)

log Kow used: 2.96 (estimated)

Volatilization from Water:

Henry LC: 1.51E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.858E+008 hours (2.441E+007 days)

Half-Life from Model Lake : 6.391E+009 hours (2.663E+008 days)

Removal In Wastewater Treatment:

Total removal: 5.36 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.24 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 4.86e-005 7.02 1000

Water 18.4 208 1000

Soil 81.2 416 1000

Sediment 0.412 1.87e+003 0

Persistence Time: 465 hr

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