This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000151-19-9
SMILES : OC(CCC(CC)C)(CC)C
CHEM : 3-Octanol, 3,6-dimethyl-
MOL FOR: C10 H22 O1
MOL WT : 158.29
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 192.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0646 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.61 (Mean VP of Antoine & Grain methods)
MP (exp database): -67.5 deg C
BP (exp database): 202.2 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 188.9
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 324.24 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: 9.96E-005 atm-m3/mole (1.01E+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: 7.123E-005 atm-m3/mole (7.217E+000 Pa-m3/mole)
VP: 0.0646 mm Hg (source: MPBPVP)
WS: 189 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -2.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4883
Biowin2 (Non-Linear Model) : 0.2764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4659 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4575
Biowin6 (MITI Non-Linear Model): 0.5128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1217
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.75 Pa (0.0581 mm Hg)
Log Koa (Koawin est ): 6.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.87E-007
Octanol/air (Koa) model: 4.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.4E-005
Mackay model : 3.1E-005
Octanol/air (Koa) model: 3.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.5703 E-12 cm3/molecule-sec
Half-Life = 0.734 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.809 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.25E-005 (Junge-Pankow, Mackay avg)
3.49E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.76 L/kg (MCI method)
Log Koc: 1.896 (MCI method)
Koc : 319.8 L/kg (Kow method)
Log Koc: 2.505 (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 = 2.044 (BCF = 110.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2481 days (HL = 0.5648 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 152.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.2)
log Kow used: 3.60 (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: 17.73 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.11 percent
Total to Air: 2.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.33 17.6 1000
Water 24.7 900 1000
Soil 73.9 1.8e+003 1000
Sediment 0.14 8.1e+003 0
Persistence Time: 725 hr