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CAS Num: 067801-46-1
SMILES : O=C(CCCCCC)CCO
CHEM : 3-Nonanone, 1-hydroxy-
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 255.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00195 (Modified Grain method)
VP (Pa, 25 deg C) : 0.26 (Modified Grain method)
Subcooled liquid VP: 0.00226 mm Hg (25 deg C, Mod-Grain method)
: 0.301 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.943e+004
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10618 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 : 9.92E-009 atm-m3/mole (1.01E-003 Pa-m3/mole)
Group Method: 3.62E-009 atm-m3/mole (3.67E-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: 2.090E-008 atm-m3/mole (2.117E-003 Pa-m3/mole)
VP: 0.00195 mm Hg (source: MPBPVP)
WS: 1.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -6.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9462
Biowin2 (Non-Linear Model) : 0.9634
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2853 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9957 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8666
Biowin6 (MITI Non-Linear Model): 0.9438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3616
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): 0.301 Pa (0.00226 mm Hg)
Log Koa (Koawin est ): 7.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-006
Octanol/air (Koa) model: 1.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000359
Mackay model : 0.000796
Octanol/air (Koa) model: 0.00086
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2349 E-12 cm3/molecule-sec
Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000578 (Junge-Pankow, Mackay avg)
0.00086 (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 : 25.16 L/kg (Kow method)
Log Koc: 1.401 (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 = 0.490 (BCF = 3.088 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3527 days (HL = 0.04439 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.307 (BCF = 2.029)
Log BAF Arnot-Gobas method (upper trophic) = 0.307 (BAF = 2.029)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.035E+005 hours (8477 days)
Half-Life from Model Lake : 2.22E+006 hours (9.248E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.112 11 1000
Water 28.7 208 1000
Soil 71.2 416 1000
Sediment 0.0604 1.87e+003 0
Persistence Time: 399 hr