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CAS Num: 002550-11-0


CHEM : 6-Octen-3-one, 4,7-dimethyl-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 2.97

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

Boiling Pt (deg C): 193.47 (Adapted Stein & Brown method)

Melting Pt (deg C): -27.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.705 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 94 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 211.1

log Kow used: 2.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 753.83 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.74E-004 atm-m3/mole (3.79E+001 Pa-m3/mole)

Group Method: 1.58E-004 atm-m3/mole (1.60E+001 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: 6.778E-004 atm-m3/mole (6.868E+001 Pa-m3/mole)

VP: 0.705 mm Hg (source: MPBPVP)

WS: 211 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.97 (KowWin est)

Log Kaw used: -1.816 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.786

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6809

Biowin2 (Non-Linear Model) : 0.5903

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8358 (weeks )

Biowin4 (Primary Survey Model) : 3.6030 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4270

Biowin6 (MITI Non-Linear Model): 0.4431

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0615

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 86.1 Pa (0.646 mm Hg)

Log Koa (Koawin est ): 4.786

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

Mackay model : 3.48E-008

Octanol/air (Koa) model: 1.5E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.26E-006

Mackay model : 2.79E-006

Octanol/air (Koa) model: 1.2E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.3656 E-12 cm3/molecule-sec

Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.360 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.02E-006 (Junge-Pankow, Mackay avg)

1.2E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 130.7 L/kg (MCI method)

Log Koc: 2.116 (MCI method)

Koc : 580.1 L/kg (Kow method)

Log Koc: 2.763 (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 = 1.627 (BCF = 42.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2634 days (HL = 0.5453 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.836 (BCF = 68.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.836 (BAF = 68.53)

log Kow used: 2.97 (estimated)

Volatilization from Water:

Henry LC: 0.000158 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.87 hours

Half-Life from Model Lake : 168.2 hours (7.007 days)

Removal In Wastewater Treatment:

Total removal: 12.18 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 5.10 percent

Total to Air: 6.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0979 0.518 1000

Water 25 360 1000

Soil 74.7 720 1000

Sediment 0.175 3.24e+003 0

Persistence Time: 361 hr

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