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CAS Number: 156-54-7
SMILES : CCCC(=O)O([Na])
CHEM : Butanoic acid, sodium salt
MOL FOR: C4 H7 O2 Na1
MOL WT : 110.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -2.74
Log Kow (Exper. database match) = -3.20
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 415.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61E-006 (Modified Grain method)
MP (exp database): 251 deg C
Subcooled liquid VP: 3.47E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000463 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.20 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29607 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.69E-007 atm-m3/mole (9.82E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.753E-015 atm-m3/mole (1.776E-010 Pa-m3/mole)
VP: 1.21E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.20 (exp database)
Log Kaw used: -4.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.202
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7783
Biowin2 (Non-Linear Model) : 0.9169
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3691 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1062 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7304
Biowin6 (MITI Non-Linear Model): 0.8803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9953
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): 0.000463 Pa (3.47E-006 mm Hg)
Log Koa (Koawin est ): 1.202
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00648
Octanol/air (Koa) model: 3.91E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.19
Mackay model : 0.342
Octanol/air (Koa) model: 3.13E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6722 E-12 cm3/molecule-sec
Half-Life = 6.396 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 76.755 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.266 (Junge-Pankow, Mackay avg)
3.13E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.624 L/kg (MCI method)
Log Koc: 0.419 (MCI method)
Koc : 0.02431 L/kg (Kow method)
Log Koc: -1.614 (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) = -1.2831 days (HL = 0.05211 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.124 (BCF = 1.33)
Log BAF Arnot-Gobas method (upper trophic) = 0.124 (BAF = 1.33)
log Kow used: 0.79 (expkow database)
Volatilization from Water:
Henry LC: 9.69E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 635 hours (26.46 days)
Half-Life from Model Lake : 7016 hours (292.3 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.75 154 1000
Water 34.1 208 1000
Soil 63.1 416 1000
Sediment 0.0624 1.87e+003 0
Persistence Time: 342 hr