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CAS Num: 001119-16-0
SMILES : O=CCCC(C)C
CHEM : Pentanal, 4-methyl-
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 118.30 (Adapted Stein & Brown method)
Melting Pt (deg C): -66.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.25E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3930
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12915 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.11E-004 atm-m3/mole (2.13E+001 Pa-m3/mole)
Group Method: 2.87E-004 atm-m3/mole (2.91E+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: 5.667E-004 atm-m3/mole (5.742E+001 Pa-m3/mole)
VP: 16.9 mm Hg (source: MPBPVP)
WS: 3.93E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -2.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.794
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9845
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0001 (weeks )
Biowin4 (Primary Survey Model) : 3.8999 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8745
Biowin6 (MITI Non-Linear Model): 0.9599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6856
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): 2.11E+003 Pa (15.8 mm Hg)
Log Koa (Koawin est ): 3.794
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-009
Octanol/air (Koa) model: 1.53E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.14E-008
Mackay model : 1.14E-007
Octanol/air (Koa) model: 1.22E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8227 E-12 cm3/molecule-sec
Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.453 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.27E-008 (Junge-Pankow, Mackay avg)
1.22E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.01 L/kg (MCI method)
Log Koc: 0.700 (MCI method)
Koc : 44.95 L/kg (Kow method)
Log Koc: 1.653 (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 = 0.805 (BCF = 6.385 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6699 days (HL = 0.2138 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.757 (BCF = 5.709)
Log BAF Arnot-Gobas method (upper trophic) = 0.757 (BAF = 5.709)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.063 hours
Half-Life from Model Lake : 117.3 hours (4.889 days)
Removal In Wastewater Treatment:
Total removal: 13.64 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 11.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.43 8.91 1000
Water 51.7 360 1000
Soil 43.8 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 172 hr