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CAS Num: 000124-19-6
SMILES : O=CCCCCCCCC
CHEM : Nonanal
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 196.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.564 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 75.2 (Mean VP of Antoine & Grain methods)
BP (exp database): 191 deg C
VP (exp database): 3.70E-01 mm Hg (4.93E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 131.6
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 96 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 268 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-004 atm-m3/mole (5.00E+001 Pa-m3/mole)
Group Method: 6.74E-004 atm-m3/mole (6.83E+001 Pa-m3/mole)
Exper Database: 7.34E-04 atm-m3/mole (7.44E+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: 8.021E-004 atm-m3/mole (8.127E+001 Pa-m3/mole)
VP: 0.564 mm Hg (source: MPBPVP)
WS: 132 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -1.523 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0729
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2055 (weeks )
Biowin4 (Primary Survey Model) : 4.1082 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0467
Biowin6 (MITI Non-Linear Model): 0.9851
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7433
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): 49.3 Pa (0.37 mm Hg)
Log Koa (Koawin est ): 4.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08E-008
Octanol/air (Koa) model: 1.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.2E-006
Mackay model : 4.86E-006
Octanol/air (Koa) model: 1.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.0702 E-12 cm3/molecule-sec
Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.881 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.53E-006 (Junge-Pankow, Mackay avg)
1.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.05 L/kg (MCI method)
Log Koc: 1.557 (MCI method)
Koc : 319.6 L/kg (Kow method)
Log Koc: 2.505 (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 = 1.826 (BCF = 66.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2012 days (HL = 0.6292 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.052 (BCF = 112.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.052 (BAF = 112.7)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 0.000734 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.168 hours
Half-Life from Model Lake : 123.7 hours (5.152 days)
Removal In Wastewater Treatment:
Total removal: 29.83 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 7.60 percent
Total to Air: 22.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.17 7.76 1000
Water 43.5 360 1000
Soil 52.2 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 169 hr