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CAS Number: 14202-62-1
SMILES : OCC(CC)(CC)CCC
CHEM : 2,2-Diethyl-1-pentanol
MOL FOR: C9 H20 O1
MOL WT : 144.26
------------------------------ 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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.68 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0708 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.44 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 495
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 547 mg/L (15 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 607.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.12E-005 atm-m3/mole (4.17E+000 Pa-m3/mole)
Group Method: 6.58E-005 atm-m3/mole (6.67E+000 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: 2.715E-005 atm-m3/mole (2.751E+000 Pa-m3/mole)
VP: 0.0708 mm Hg (source: MPBPVP)
WS: 495 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -2.774 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.964
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6537
Biowin2 (Non-Linear Model) : 0.5878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8282 (weeks )
Biowin4 (Primary Survey Model) : 3.6156 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7600
Biowin6 (MITI Non-Linear Model): 0.8776
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5259
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): 8.48 Pa (0.0636 mm Hg)
Log Koa (Koawin est ): 5.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.54E-007
Octanol/air (Koa) model: 2.26E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.28E-005
Mackay model : 2.83E-005
Octanol/air (Koa) model: 1.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5222 E-12 cm3/molecule-sec
Half-Life = 1.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.479 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.05E-005 (Junge-Pankow, Mackay avg)
1.81E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.78 L/kg (MCI method)
Log Koc: 1.754 (MCI method)
Koc : 189.7 L/kg (Kow method)
Log Koc: 2.278 (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 = 1.769 (BCF = 58.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4317 days (HL = 0.3701 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.896 (BCF = 78.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.896 (BAF = 78.65)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.29 hours
Half-Life from Model Lake : 300.3 hours (12.51 days)
Removal In Wastewater Treatment:
Total removal: 9.63 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.44 percent
Total to Air: 2.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.86 27 1000
Water 29.1 360 1000
Soil 67.9 720 1000
Sediment 0.121 3.24e+003 0
Persistence Time: 396 hr