SMILES : OCCC(CCCC(C)C)C
CHEM : 1-Octanol, 3,7-dimethyl-
CAS NUM: 000106-21-8
MOL FOR: C10 H22 O1
MOL WT : 158.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 216.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0356 (Mean VP of Antoine & Grain methods)
BP (exp database): 212-213 deg C
VP (exp database): 1.00E+00 mm Hg at 68 deg C
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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.47E-005 atm-m3/mole
Group Method: 1.12E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.227E-005 atm-m3/mole
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) : 0.8309
Biowin2 (Non-Linear Model) : 0.8675
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0093 (weeks )
Biowin4 (Primary Survey Model) : 3.7488 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5493
Biowin6 (MITI Non-Linear Model): 0.7244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5284
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): 4.31 Pa (0.0323 mm Hg)
Log Koa (Koawin est ): 6.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-007
Octanol/air (Koa) model: 4.79E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-005
Mackay model : 5.57E-005
Octanol/air (Koa) model: 3.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.6361 E-12 cm3/molecule-sec
Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.209 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 70.79
Log Koc: 1.850
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.103 (BCF = 126.8)
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: 23.88 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 1.59 16.4 1000
Water 21.9 360 1000
Soil 75.2 720 1000
Sediment 1.3 3.24e+003 0
Persistence Time: 455 hr