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 Number: 68227-31-6
SMILES : OC(CCC(=C)CC)(CC)C
CHEM : 3-Octanol, 3-methyl-6-methylene-
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0835 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 195.4
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 324.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.81E-005 atm-m3/mole (4.87E+000 Pa-m3/mole)
Group Method: 3.30E-005 atm-m3/mole (3.34E+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: 8.787E-005 atm-m3/mole (8.903E+000 Pa-m3/mole)
VP: 0.0835 mm Hg (source: MPBPVP)
WS: 195 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: -2.706 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.306
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4892
Biowin2 (Non-Linear Model) : 0.2822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6417 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4688 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5261
Biowin6 (MITI Non-Linear Model): 0.5613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2201
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): 9.99 Pa (0.0749 mm Hg)
Log Koa (Koawin est ): 6.306
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-007
Octanol/air (Koa) model: 4.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-005
Mackay model : 2.4E-005
Octanol/air (Koa) model: 3.97E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.3889 E-12 cm3/molecule-sec
Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.057 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.74E-005 (Junge-Pankow, Mackay avg)
3.97E-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 v3.01):
Log BCF from regression-based method = 2.040 (BCF = 109.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1012 days (HL = 0.7922 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.267 (BCF = 185.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.2)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 4.81E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.49 hours
Half-Life from Model Lake : 284.7 hours (11.86 days)
Removal In Wastewater Treatment:
Total removal: 17.48 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.13 percent
Total to Air: 2.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.307 3.49 1000
Water 24.9 900 1000
Soil 74.7 1.8e+003 1000
Sediment 0.141 8.1e+003 0
Persistence Time: 731 hr