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CAS Number: 154170-44-2
SMILES : CCCCC(C(C)CCC)O
CHEM : 4-methylnonan-5-ol
MOL FOR: C10 H22 O1
MOL WT : 158.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0404 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.38 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 175.4
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 220.78 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.47E-005 atm-m3/mole (5.54E+000 Pa-m3/mole)
Group Method: 1.54E-004 atm-m3/mole (1.56E+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: 4.797E-005 atm-m3/mole (4.861E+000 Pa-m3/mole)
VP: 0.0404 mm Hg (source: MPBPVP)
WS: 175 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -2.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9393
Biowin2 (Non-Linear Model) : 0.9764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3077 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0179 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5493
Biowin6 (MITI Non-Linear Model): 0.7244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2107
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): 4.87 Pa (0.0365 mm Hg)
Log Koa (Koawin est ): 6.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.16E-007
Octanol/air (Koa) model: 4.79E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.23E-005
Mackay model : 4.93E-005
Octanol/air (Koa) model: 3.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.3862 E-12 cm3/molecule-sec
Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.296 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.58E-005 (Junge-Pankow, Mackay avg)
3.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 100.6 L/kg (MCI method)
Log Koc: 2.002 (MCI method)
Koc : 336.6 L/kg (Kow method)
Log Koc: 2.527 (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 = 2.069 (BCF = 117.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3777 days (HL = 0.4191 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.107 (BCF = 127.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.107 (BAF = 127.8)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 5.47E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.75 hours
Half-Life from Model Lake : 266.4 hours (11.1 days)
Removal In Wastewater Treatment:
Total removal: 18.80 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.21 percent
Total to Air: 2.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.27 12.6 1000
Water 28.4 208 1000
Soil 69.2 416 1000
Sediment 0.144 1.87e+003 0
Persistence Time: 259 hr