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CAS Number: 41065-97-8
SMILES : O=CCCC(C)CC
CHEM : HEXANAL, 4-METHYL-
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 141.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.02 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 803 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1348
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4275.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-004 atm-m3/mole (2.83E+001 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 6.710E-004 atm-m3/mole (6.799E+001 Pa-m3/mole)
VP: 6.02 mm Hg (source: MPBPVP)
WS: 1.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -1.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9778
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9691 (weeks )
Biowin4 (Primary Survey Model) : 3.8796 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8822
Biowin6 (MITI Non-Linear Model): 0.9608
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7116
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): 739 Pa (5.54 mm Hg)
Log Koa (Koawin est ): 4.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.06E-009
Octanol/air (Koa) model: 3.56E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-007
Mackay model : 3.25E-007
Octanol/air (Koa) model: 2.85E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.5204 E-12 cm3/molecule-sec
Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.205 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.36E-007 (Junge-Pankow, Mackay avg)
2.85E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.556 L/kg (MCI method)
Log Koc: 0.980 (MCI method)
Koc : 83.9 L/kg (Kow method)
Log Koc: 1.924 (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 v3.01):
Log BCF from regression-based method = 1.129 (BCF = 13.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5308 days (HL = 0.2946 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.183 (BCF = 15.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.183 (BAF = 15.26)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.631 hours
Half-Life from Model Lake : 118.3 hours (4.93 days)
Removal In Wastewater Treatment:
Total removal: 17.56 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.13 percent
Total to Air: 15.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.62 8.41 1000
Water 50.8 360 1000
Soil 44.5 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 162 hr