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CAS Number: 67801-33-6
SMILES : O=C(C(CCCCCC)CO)C
CHEM : 2-Nonanone, 3-(hydroxymethyl)-
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ 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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00127 (Modified Grain method)
VP (Pa, 25 deg C) : 0.17 (Modified Grain method)
Subcooled liquid VP: 0.00148 mm Hg (25 deg C, Mod-Grain method)
: 0.197 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7357
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5625.4 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 : 1.32E-008 atm-m3/mole (1.33E-003 Pa-m3/mole)
Group Method: 7.92E-009 atm-m3/mole (8.02E-004 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: 3.913E-008 atm-m3/mole (3.965E-003 Pa-m3/mole)
VP: 0.00127 mm Hg (source: MPBPVP)
WS: 7.36E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -6.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9395
Biowin2 (Non-Linear Model) : 0.9557
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2543 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9755 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7252
Biowin6 (MITI Non-Linear Model): 0.8706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0902
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): 0.197 Pa (0.00148 mm Hg)
Log Koa (Koawin est ): 7.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E-005
Octanol/air (Koa) model: 2.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000549
Mackay model : 0.00121
Octanol/air (Koa) model: 0.00166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2280 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.088 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000882 (Junge-Pankow, Mackay avg)
0.00166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.62 L/kg (MCI method)
Log Koc: 1.134 (MCI method)
Koc : 42.41 L/kg (Kow method)
Log Koc: 1.627 (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 = 0.765 (BCF = 5.823 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2307 days (HL = 0.05879 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.595 (BCF = 3.939)
Log BAF Arnot-Gobas method (upper trophic) = 0.595 (BAF = 3.939)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 7.92E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.703E+004 hours (4043 days)
Half-Life from Model Lake : 1.059E+006 hours (4.411E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.222 10.2 1000
Water 28.1 208 1000
Soil 71.6 416 1000
Sediment 0.0629 1.87e+003 0
Persistence Time: 387 hr