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: 37160-77-3
SMILES : CCCCCC(C(=O)C)O
CHEM : 3-hydroxyoctan-2-one
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0209 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.79 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.119e+004
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2831.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-005 atm-m3/mole (3.23E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.544E-007 atm-m3/mole (3.591E-002 Pa-m3/mole)
VP: 0.0209 mm Hg (source: MPBPVP)
WS: 1.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -2.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.485
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9529
Biowin2 (Non-Linear Model) : 0.9698
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3163 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0160 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7098
Biowin6 (MITI Non-Linear Model): 0.8649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0382
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): 2.56 Pa (0.0192 mm Hg)
Log Koa (Koawin est ): 4.485
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-006
Octanol/air (Koa) model: 7.5E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.23E-005
Mackay model : 9.37E-005
Octanol/air (Koa) model: 6E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.1284 E-12 cm3/molecule-sec
Half-Life = 0.707 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.484 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.8E-005 (Junge-Pankow, Mackay avg)
6E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 39.29 L/kg (Kow method)
Log Koc: 1.594 (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 = 0.723 (BCF = 5.281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2269 days (HL = 0.05931 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.572)
Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.572)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 3.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.27 hours
Half-Life from Model Lake : 354.5 hours (14.77 days)
Removal In Wastewater Treatment:
Total removal: 3.69 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 1.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.41 17 1000
Water 37.6 208 1000
Soil 59 416 1000
Sediment 0.0791 1.87e+003 0
Persistence Time: 230 hr