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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

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