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 Num: 000110-15-6
SMILES : O=C(O)CCC(=O)O
CHEM : Butanedioic acid
MOL FOR: C4 H6 O4
MOL WT : 118.09
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = -0.75
Log Kow (Exper. database match) = -0.59
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000108 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0144 (Modified Grain method)
MP (exp database): 188 deg C
BP (exp database): 235 dec deg C
VP (exp database): 1.91E-07 mm Hg (2.55E-005 Pa) at 25 deg C
Subcooled liquid VP: 7.82E-006 mm Hg (25 deg C, exp database VP )
: 0.00104 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.079e+005
log Kow used: -0.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.32e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0519e+005 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 : 5.41E-012 atm-m3/mole (5.48E-007 Pa-m3/mole)
Group Method: 4.06E-013 atm-m3/mole (4.11E-008 Pa-m3/mole)
Exper Database: 3.57E-13 atm-m3/mole (3.62E-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: 2.077E-011 atm-m3/mole (2.105E-006 Pa-m3/mole)
VP: 0.000108 mm Hg (source: MPBPVP)
WS: 8.08E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.59 (exp database)
Log Kaw used: -10.836 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.246
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8367
Biowin2 (Non-Linear Model) : 0.9320
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6674 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4485 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8220
Biowin6 (MITI Non-Linear Model): 0.9042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2616
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): 0.00104 Pa (7.82E-006 mm Hg)
Log Koa (Koawin est ): 10.246
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00288
Octanol/air (Koa) model: 0.00433
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0941
Mackay model : 0.187
Octanol/air (Koa) model: 0.257
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7632 E-12 cm3/molecule-sec
Half-Life = 3.871 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.450 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.141 (Junge-Pankow, Mackay avg)
0.257 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.33 L/kg (MCI method)
Log Koc: 0.865 (MCI method)
Koc : 0.6751 L/kg (Kow method)
Log Koc: -0.171 (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) = -1.2122 days (HL = 0.06134 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9125)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9125)
log Kow used: -0.59 (expkow database)
Volatilization from Water:
Henry LC: 3.57E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.782E+009 hours (7.426E+007 days)
Half-Life from Model Lake : 1.944E+010 hours (8.101E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.19e-005 92.9 1000
Water 29.3 208 1000
Soil 70.7 416 1000
Sediment 0.0587 1.87e+003 0
Persistence Time: 409 hr