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CAS Num: 065405-68-7

SMILES : O=C(C(CCCC)CO)C

CHEM : 2-Heptanone, 3-(hydroxymethyl)-

MOL FOR: C8 H16 O2

MOL WT : 144.22

------------------------------ 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) = 0.68

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 226.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0143 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.91 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 6.8e+004

log Kow used: 0.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 55847 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 : 7.47E-009 atm-m3/mole (7.57E-004 Pa-m3/mole)

Group Method: 3.97E-009 atm-m3/mole (4.02E-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: 3.991E-008 atm-m3/mole (4.043E-003 Pa-m3/mole)

VP: 0.0143 mm Hg (source: MPBPVP)

WS: 6.8E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.68 (KowWin est)

Log Kaw used: -6.515 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.195

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): 1.77 Pa (0.0133 mm Hg)

Log Koa (Koawin est ): 7.195

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.69E-006

Octanol/air (Koa) model: 3.85E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.11E-005

Mackay model : 0.000135

Octanol/air (Koa) model: 0.000308

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.4019 E-12 cm3/molecule-sec

Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.730 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.82E-005 (Junge-Pankow, Mackay avg)

0.000308 (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 : 12.17 L/kg (Kow method)

Log Koc: 1.085 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5090 days (HL = 0.03098 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.069 (BCF = 1.172)

Log BAF Arnot-Gobas method (upper trophic) = 0.069 (BAF = 1.172)

log Kow used: 0.68 (estimated)

Volatilization from Water:

Henry LC: 3.97E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.771E+005 hours (7380 days)

Half-Life from Model Lake : 1.932E+006 hours (8.051E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.122 11.5 1000

Water 28.7 208 1000

Soil 71.1 416 1000

Sediment 0.0604 1.87e+003 0

Persistence Time: 398 hr

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