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CAS Num: 016400-72-9

SMILES : O=C1OC(CCCCCCC)CC=C1

CHEM : 2H-Pyran-2-one, 6-heptyl-5,6-dihydro-

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 3.33

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

Boiling Pt (deg C): 314.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000898 (Modified Grain method)

VP (Pa, 25 deg C) : 0.12 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 64.91

log Kow used: 3.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.6811 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 4.64E-004 atm-m3/mole (4.70E+001 Pa-m3/mole)

Group Method: 1.12E-004 atm-m3/mole (1.13E+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: 3.573E-006 atm-m3/mole (3.620E-001 Pa-m3/mole)

VP: 0.000898 mm Hg (source: MPBPVP)

WS: 64.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.33 (KowWin est)

Log Kaw used: -1.722 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.052

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9367

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2039 (weeks )

Biowin4 (Primary Survey Model) : 4.0626 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8134

Biowin6 (MITI Non-Linear Model): 0.8875

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5390

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): 0.12 Pa (0.000898 mm Hg)

Log Koa (Koawin est ): 5.052

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

Mackay model : 2.51E-005

Octanol/air (Koa) model: 2.77E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000904

Mackay model : 0.002

Octanol/air (Koa) model: 2.21E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.5062 E-12 cm3/molecule-sec

Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.032 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.00145 (Junge-Pankow, Mackay avg)

2.21E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.2 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 502.8 L/kg (Kow method)

Log Koc: 2.701 (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 = 1.867 (BCF = 73.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0453 days (HL = 0.0901 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.514 (BCF = 32.64)

Log BAF Arnot-Gobas method (upper trophic) = 1.514 (BAF = 32.64)

log Kow used: 3.33 (estimated)

Volatilization from Water:

Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.754 hours

Half-Life from Model Lake : 213 hours (8.874 days)

Removal In Wastewater Treatment:

Total removal: 14.38 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.29 percent

Total to Air: 4.94 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.894 7.1 1000

Water 21.3 360 1000

Soil 77.3 720 1000

Sediment 0.571 3.24e+003 0

Persistence Time: 429 hr

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