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CAS Num: 068141-14-0
SMILES : O=CC(CCC(CCCC)CC)C
CHEM : Nonanal, 5-ethyl-2-methyl-
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ 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) = 4.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 231.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0741 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.88 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.208
log Kow used: 4.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.885 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-003 atm-m3/mole (1.17E+002 Pa-m3/mole)
Group Method: 3.54E-003 atm-m3/mole (3.58E+002 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: 2.895E-003 atm-m3/mole (2.933E+002 Pa-m3/mole)
VP: 0.0741 mm Hg (source: MPBPVP)
WS: 6.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (KowWin est)
Log Kaw used: -1.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0529
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1125 (weeks )
Biowin4 (Primary Survey Model) : 4.0475 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7716
Biowin6 (MITI Non-Linear Model): 0.9156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2264
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): 9.33 Pa (0.07 mm Hg)
Log Koa (Koawin est ): 5.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-007
Octanol/air (Koa) model: 2.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.57E-005
Octanol/air (Koa) model: 1.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.0418 E-12 cm3/molecule-sec
Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.374 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-005 (Junge-Pankow, Mackay avg)
1.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 177 L/kg (MCI method)
Log Koc: 2.248 (MCI method)
Koc : 1739 L/kg (Kow method)
Log Koc: 3.240 (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 = 2.701 (BCF = 502.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1820 days (HL = 1.521 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.740 (BCF = 549.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.742 (BAF = 552.3)
log Kow used: 4.60 (estimated)
Volatilization from Water:
Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.61 hours
Half-Life from Model Lake : 131.4 hours (5.475 days)
Removal In Wastewater Treatment:
Total removal: 77.88 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 50.24 percent
Total to Air: 27.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.32 6.75 1000
Water 42.5 360 1000
Soil 52.8 720 1000
Sediment 0.37 3.24e+003 0
Persistence Time: 151 hr