This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 498-24-8
SMILES : O=C(O)C(=CC(=O)O)C
CHEM : 2-Butenedioic acid, 2-methyl-, (E)-
MOL FOR: C5 H6 O4
MOL WT : 130.10
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00399 (Modified Grain method)
MP (exp database): 204.5 deg C
Subcooled liquid VP: 0.00237 mm Hg (25 deg C, Mod-Grain method)
: 0.316 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.99e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.83e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 2.63e+004 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.747e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-012 atm-m3/mole (2.15E-007 Pa-m3/mole)
Group Method: 5.35E-013 atm-m3/mole (5.42E-008 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: 7.322E-011 atm-m3/mole (7.419E-006 Pa-m3/mole)
VP: 2.99E-005 mm Hg (source: MPBPVP)
WS: 6.99E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -10.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.662
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8310
Biowin2 (Non-Linear Model) : 0.9204
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6409 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4312 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6940
Biowin6 (MITI Non-Linear Model): 0.7478
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0565
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): 0.316 Pa (0.00237 mm Hg)
Log Koa (Koawin est ): 10.662
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-006
Octanol/air (Koa) model: 0.0113
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000343
Mackay model : 0.000759
Octanol/air (Koa) model: 0.474
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8212 E-12 cm3/molecule-sec
Half-Life = 0.905 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.858 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.000551 (Junge-Pankow, Mackay avg)
0.474 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12 L/kg (MCI method)
Log Koc: 1.079 (MCI method)
Koc : 3.073 L/kg (Kow method)
Log Koc: 0.488 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5813 days (HL = 0.2623 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.108 (BCF = 1.282)
Log BAF Arnot-Gobas method (upper trophic) = 0.108 (BAF = 1.282)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 5.35E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.248E+009 hours (5.201E+007 days)
Half-Life from Model Lake : 1.362E+010 hours (5.674E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.76e-005 11.4 1000
Water 27.4 208 1000
Soil 72.5 416 1000
Sediment 0.0597 1.87e+003 0
Persistence Time: 418 hr