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CAS Num: 000111-30-8
SMILES : O=CCCCC=O
CHEM : Pentanedial
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = -0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 166.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 251 (Mean VP of Antoine & Grain methods)
BP (exp database): 188 dec deg C
VP (exp database): 6.00E-01 mm Hg (8.00E+001 Pa) at 30 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.672e+005
log Kow used: -0.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0998e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Poly)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-007 atm-m3/mole (1.12E-002 Pa-m3/mole)
Group Method: 2.39E-008 atm-m3/mole (2.42E-003 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: 1.481E-006 atm-m3/mole (1.501E-001 Pa-m3/mole)
VP: 1.88 mm Hg (source: MPBPVP)
WS: 1.67E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.18 (KowWin est)
Log Kaw used: -5.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2691
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0226 (weeks )
Biowin4 (Primary Survey Model) : 4.0966 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3853
Biowin6 (MITI Non-Linear Model): 0.9984
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1592
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): 80 Pa (0.6 mm Hg)
Log Koa (Koawin est ): 5.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.75E-008
Octanol/air (Koa) model: 3.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-006
Mackay model : 3E-006
Octanol/air (Koa) model: 2.88E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.8857 E-12 cm3/molecule-sec
Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.738 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.18E-006 (Junge-Pankow, Mackay avg)
2.88E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.328 L/kg (Kow method)
Log Koc: 0.367 (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) = -1.2842 days (HL = 0.05197 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.027 (BCF = 0.9404)
Log BAF Arnot-Gobas method (upper trophic) = -0.027 (BAF = 0.9404)
log Kow used: -0.18 (estimated)
Volatilization from Water:
Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.451E+004 hours (1021 days)
Half-Life from Model Lake : 2.675E+005 hours (1.115E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.395 10.8 1000
Water 40.3 360 1000
Soil 59.2 720 1000
Sediment 0.0755 3.24e+003 0
Persistence Time: 489 hr