SMILES : O=CCC(CC(C)(C)C)C
CHEM : Hexanal, 3,5,5-trimethyl-
CAS NUM: 005435-64-3
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 163.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -35.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35 (Mean VP of Antoine & Grain methods)
MP (exp database): <-60 deg C
BP (exp database): 173 deg C
VP (exp database): 8.00E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 189.2
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1105.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.93E-004 atm-m3/mole
Group Method: 9.74E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.335E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -1.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.786
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7805
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6950 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6857 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8178
Biowin6 (MITI Non-Linear Model): 0.9167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1923
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 10.7 Pa (0.08 mm Hg)
Log Koa (Koawin est ): 4.786
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-007
Octanol/air (Koa) model: 1.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.25E-005
Octanol/air (Koa) model: 1.2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.0099 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.888 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 61.95
Log Koc: 1.792
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 = 1.677 (BCF = 47.55)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.56 hours
Half-Life from Model Lake : 121.1 hours (5.046 days)
Removal In Wastewater Treatment:
Total removal: 32.99 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 5.42 percent
Total to Air: 27.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.2 7.78 1000
Water 16.3 900 1000
Soil 82 1.8e+003 1000
Sediment 0.455 8.1e+003 0
Persistence Time: 558 hr