SMILES : O=C(O)C(CCC)C
CHEM : Pentanoic acid, 2-methyl-
CAS NUM: 000097-61-0
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.98
Log Kow (Exper. database match) = 1.80
Exper. Ref: Catz,P & Friend,DR (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 195.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.429 (Mean VP of Antoine & Grain methods)
BP (exp database): 196.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7468
log Kow used: 1.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+004 mg/L (20 deg C)
Exper. Ref: RIEMENSCHNEIDER,W (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17781 mg/L
Wat Sol (Exper. database match) = 15000.00
Exper. Ref: RIEMENSCHNEIDER,W (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.70E-006 atm-m3/mole
Group Method: 1.81E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.780E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (exp database)
Log Kaw used: -4.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7649
Biowin2 (Non-Linear Model) : 0.8810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0657 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5967
Biowin6 (MITI Non-Linear Model): 0.7512
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7498
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): 52.3 Pa (0.392 mm Hg)
Log Koa (Koawin est ): 5.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-008
Octanol/air (Koa) model: 2.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-006
Mackay model : 4.59E-006
Octanol/air (Koa) model: 1.78E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2061 E-12 cm3/molecule-sec
Half-Life = 2.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.654 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.33E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.752
Log Koc: 0.829
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 1.80 (expkow database)
Volatilization from Water:
Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 526.1 hours (21.92 days)
Half-Life from Model Lake : 3906 hours (162.7 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.76 49.3 1000
Water 32.1 208 1000
Soil 63.1 416 1000
Sediment 0.0859 1.87e+003 0
Persistence Time: 279 hr