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CAS Num: 000110-94-1
SMILES : O=C(O)CCCC(=O)O
CHEM : Pentanedioic acid
MOL FOR: C5 H8 O4
MOL WT : 132.12
------------------------------ 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) = -0.26
Log Kow (Exper. database match) = -0.29
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 295.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000327 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0436 (Modified Grain method)
MP (exp database): 97.8 deg C
BP (exp database): 303 deg C
VP (exp database): 2.88E-06 mm Hg (3.84E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.51E-005 mm Hg (25 deg C, exp database VP )
: 0.00202 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.961e+005
log Kow used: -0.29 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.6e+006 mg/L (28 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3164e+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 : 7.18E-012 atm-m3/mole (7.27E-007 Pa-m3/mole)
Group Method: 5.73E-013 atm-m3/mole (5.81E-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: 1.435E-010 atm-m3/mole (1.454E-005 Pa-m3/mole)
VP: 0.000327 mm Hg (source: MPBPVP)
WS: 3.96E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.29 (exp database)
Log Kaw used: -9.532 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8300
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6364 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4283 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8297
Biowin6 (MITI Non-Linear Model): 0.9063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2876
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): 0.00201 Pa (1.51E-005 mm Hg)
Log Koa (Koawin est ): 9.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00149
Octanol/air (Koa) model: 0.000429
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0511
Mackay model : 0.107
Octanol/air (Koa) model: 0.0331
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.1763 E-12 cm3/molecule-sec
Half-Life = 2.561 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 30.734 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0788 (Junge-Pankow, Mackay avg)
0.0331 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.36 L/kg (MCI method)
Log Koc: 1.126 (MCI method)
Koc : 0.9893 L/kg (Kow method)
Log Koc: -0.005 (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) = -1.1318 days (HL = 0.07382 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9339)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9339)
log Kow used: -0.29 (expkow database)
Volatilization from Water:
Henry LC: 5.73E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.174E+009 hours (4.894E+007 days)
Half-Life from Model Lake : 1.281E+010 hours (5.339E+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 1.86e-005 61.5 1000
Water 27 208 1000
Soil 73 416 1000
Sediment 0.0601 1.87e+003 0
Persistence Time: 420 hr