SMILES : C=C(C)C(CC(=O)(O))CC(=O)(O)
CHEM : 3-(prop-1-en-2-yl)pentanedioic acid
MOL FOR: C8 H12 O4
MOL WT : 172.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 324.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.43E-005 (Modified Grain method)
Subcooled liquid VP: 0.000526 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.868e+004
log Kow used: 1.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11972 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.48E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.022E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.06 (KowWin est)
Log Kaw used: -9.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8110
Biowin2 (Non-Linear Model) : 0.8641
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3705 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6232
Biowin6 (MITI Non-Linear Model): 0.6592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8691
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): 0.0701 Pa (0.000526 mm Hg)
Log Koa (Koawin est ): 10.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.28E-005
Octanol/air (Koa) model: 0.00466
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00154
Mackay model : 0.00341
Octanol/air (Koa) model: 0.271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.2343 E-12 cm3/molecule-sec
Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.243 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 57.51
Log Koc: 1.760
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 1.06 (estimated)
Volatilization from Water:
Henry LC: 1.48E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.786E+007 hours (3.244E+006 days)
Half-Life from Model Lake : 5.663E+008 hours (2.36E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.000502 3.75 1000
Water 30.7 208 1000
Soil 69.2 416 1000
Sediment 0.0586 1.87e+003 0
Persistence Time: 403 hr