SMILES : O=CC(CCC)C
CHEM : Pentanal, 2-methyl-
CAS NUM: 000123-15-9
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 118.30 (Adapted Stein & Brown method)
Melting Pt (deg C): -66.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 117 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3930
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4200 mg/L (25 deg C)
Exper. Ref: LEWIS,RJ ET AL. (1993)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12915 mg/L
Wat Sol (Exper. database match) = 4200.00
Exper. Ref: LEWIS,RJ ET AL. (1993)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.11E-004 atm-m3/mole
Group Method: 3.70E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.003E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -2.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.794
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9845
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0001 (weeks )
Biowin4 (Primary Survey Model) : 3.8999 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8745
Biowin6 (MITI Non-Linear Model): 0.9599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6856
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): 2.23E+003 Pa (16.7 mm Hg)
Log Koa (Koawin est ): 3.794
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-009
Octanol/air (Koa) model: 1.53E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-008
Mackay model : 1.08E-007
Octanol/air (Koa) model: 1.22E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8765 E-12 cm3/molecule-sec
Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.445 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.82E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 15.22
Log Koc: 1.182
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 = 0.628 (BCF = 4.249)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.3 hours
Half-Life from Model Lake : 112.3 hours (4.681 days)
Removal In Wastewater Treatment:
Total removal: 16.18 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.74 percent
Total to Air: 14.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.79 8.89 1000
Water 42.1 360 1000
Soil 54 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 197 hr