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CAS Num: 063885-09-6
SMILES : O=CCCCCC(C)C
CHEM :
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 163.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 289 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 455.6
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1394.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.71E-004 atm-m3/mole (3.76E+001 Pa-m3/mole)
Group Method: 5.73E-004 atm-m3/mole (5.81E+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: 8.036E-004 atm-m3/mole (8.142E+001 Pa-m3/mole)
VP: 2.17 mm Hg (source: MPBPVP)
WS: 456 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -1.819 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9711
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
Biowin4 (Primary Survey Model) : 3.8594 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8899
Biowin6 (MITI Non-Linear Model): 0.9618
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7376
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): 263 Pa (1.97 mm Hg)
Log Koa (Koawin est ): 4.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-008
Octanol/air (Koa) model: 8.3E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.13E-007
Mackay model : 9.14E-007
Octanol/air (Koa) model: 6.64E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6488 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.63E-007 (Junge-Pankow, Mackay avg)
6.64E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.64 L/kg (MCI method)
Log Koc: 1.221 (MCI method)
Koc : 156.6 L/kg (Kow method)
Log Koc: 2.195 (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 = 1.453 (BCF = 28.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3916 days (HL = 0.4059 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.607 (BCF = 40.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.607 (BAF = 40.47)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.312 hours
Half-Life from Model Lake : 120.2 hours (5.007 days)
Removal In Wastewater Treatment:
Total removal: 22.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.28 percent
Total to Air: 19.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.77 8.11 1000
Water 49.5 360 1000
Soil 45.6 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 155 hr