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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