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CAS Num: 000110-62-3
SMILES : O=CCCCC
CHEM : Pentanal
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ 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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 108.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 32.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.39E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -91.5 deg C
BP (exp database): 103 deg C
VP (exp database): 2.60E+01 mm Hg (3.47E+003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9718
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.17e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22822 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 Pa-m3/mole)
Group Method: 1.69E-004 atm-m3/mole (1.71E+001 Pa-m3/mole)
Exper Database: 1.47E-04 atm-m3/mole (1.49E+001 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: 3.837E-004 atm-m3/mole (3.888E+001 Pa-m3/mole)
VP: 32.9 mm Hg (source: MPBPVP)
WS: 9.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -2.221 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0996
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3295 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1892 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0159
Biowin6 (MITI Non-Linear Model): 0.9835
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6393
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): 3.47E+003 Pa (26 mm Hg)
Log Koa (Koawin est ): 3.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-010
Octanol/air (Koa) model: 8.34E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.13E-008
Mackay model : 6.92E-008
Octanol/air (Koa) model: 6.67E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4181 E-12 cm3/molecule-sec
Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.681 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.02E-008 (Junge-Pankow, Mackay avg)
6.67E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.268 L/kg (MCI method)
Log Koc: 0.514 (MCI method)
Koc : 26.33 L/kg (Kow method)
Log Koc: 1.420 (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 = 0.530 (BCF = 3.385 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7579 days (HL = 0.1746 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.439 (BCF = 2.745)
Log BAF Arnot-Gobas method (upper trophic) = 0.439 (BAF = 2.745)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 0.000147 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.643 hours
Half-Life from Model Lake : 128.5 hours (5.353 days)
Removal In Wastewater Treatment:
Total removal: 8.63 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 6.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.82 9.01 1000
Water 45.4 208 1000
Soil 50.7 416 1000
Sediment 0.0841 1.87e+003 0
Persistence Time: 163 hr