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CAS Num: 005340-36-3
SMILES : OC(CCCCC)(CC)C
CHEM : 3-Octanol, 3-methyl-
MOL FOR: C9 H20 O1
MOL WT : 144.26
------------------------------ 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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 184.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.184 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 97.5 @ 50 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 495
log Kow used: 3.19 (estimated)
no-melting pt equation used
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: 5.87E-005 atm-m3/mole (5.95E+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: 7.056E-005 atm-m3/mole (7.149E+000 Pa-m3/mole)
VP: 0.184 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) : 0.6034
Biowin2 (Non-Linear Model) : 0.7466
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9666 (weeks )
Biowin4 (Primary Survey Model) : 3.7552 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5989
Biowin6 (MITI Non-Linear Model): 0.7243
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0754
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): 21.9 Pa (0.164 mm Hg)
Log Koa (Koawin est ): 5.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-007
Octanol/air (Koa) model: 2.26E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-006
Mackay model : 1.1E-005
Octanol/air (Koa) model: 1.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.8810 E-12 cm3/molecule-sec
Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.964 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.97E-006 (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 : 49.09 L/kg (MCI method)
Log Koc: 1.691 (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 v3.00):
Log BCF from regression-based method = 1.769 (BCF = 58.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3360 days (HL = 0.4613 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.943 (BCF = 87.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.943 (BAF = 87.62)
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 2.36 19.9 1000
Water 30 360 1000
Soil 67.5 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 387 hr