SMILES : O=CC(C)CCCC(C)CC
CHEM : Octanal, 2,6-dimethyl-
CAS NUM: 007779-07-9
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 192.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.528 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.11
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 240.13 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.54E-004 atm-m3/mole
Group Method: 1.77E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.868E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -1.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9578
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8762 (weeks )
Biowin4 (Primary Survey Model) : 3.8189 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7562
Biowin6 (MITI Non-Linear Model): 0.9117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4922
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): 64.1 Pa (0.481 mm Hg)
Log Koa (Koawin est ): 5.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.68E-008
Octanol/air (Koa) model: 3.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.69E-006
Mackay model : 3.74E-006
Octanol/air (Koa) model: 3.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.8049 E-12 cm3/molecule-sec
Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 154.7
Log Koc: 2.189
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 = 2.084 (BCF = 121.4)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.273 hours
Half-Life from Model Lake : 123.2 hours (5.135 days)
Removal In Wastewater Treatment:
Total removal: 49.12 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 12.98 percent
Total to Air: 35.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 7.38 1000
Water 17.9 360 1000
Soil 79.7 720 1000
Sediment 1.02 3.24e+003 0
Persistence Time: 366 hr