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CAS Num: 000109-52-4
SMILES : O=C(O)CCCC
CHEM : Pentanoic acid
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ 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) = 1.56
Log Kow (Exper. database match) = 1.39
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 187.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.717 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 95.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -34 deg C
BP (exp database): 186.1 deg C
VP (exp database): 1.96E-01 mm Hg (2.61E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.86e+004
log Kow used: 1.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.4e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32125 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 : 1.28E-006 atm-m3/mole (1.30E-001 Pa-m3/mole)
Group Method: 8.29E-007 atm-m3/mole (8.40E-002 Pa-m3/mole)
Exper Database: 4.72E-07 atm-m3/mole (4.78E-002 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: 5.180E-006 atm-m3/mole (5.249E-001 Pa-m3/mole)
VP: 0.717 mm Hg (source: MPBPVP)
WS: 1.86E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (exp database)
Log Kaw used: -4.715 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8800
Biowin2 (Non-Linear Model) : 0.9828
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6364 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3550 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7381
Biowin6 (MITI Non-Linear Model): 0.8828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7035
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): 26.1 Pa (0.196 mm Hg)
Log Koa (Koawin est ): 6.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-007
Octanol/air (Koa) model: 3.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.15E-006
Mackay model : 9.18E-006
Octanol/air (Koa) model: 2.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.1108 E-12 cm3/molecule-sec
Half-Life = 2.602 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 31.223 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.67E-006 (Junge-Pankow, Mackay avg)
2.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.782 L/kg (MCI method)
Log Koc: 0.680 (MCI method)
Koc : 8.406 L/kg (Kow method)
Log Koc: 0.925 (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) = -0.6397 days (HL = 0.2293 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.506 (BCF = 3.205)
Log BAF Arnot-Gobas method (upper trophic) = 0.506 (BAF = 3.205)
log Kow used: 1.39 (expkow database)
Volatilization from Water:
Henry LC: 4.72E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1255 hours (52.28 days)
Half-Life from Model Lake : 1.377E+004 hours (573.8 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.56 62.4 1000
Water 36.3 208 1000
Soil 59 416 1000
Sediment 0.0694 1.87e+003 0
Persistence Time: 284 hr