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CAS Number: 92015-65-1

SMILES : CC1C(=O)OC2CC(C)CCC12

CHEM : 3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-benzofuran-2-one

MOL FOR: C10 H16 O2

MOL WT : 168.24

------------------------------ 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) = 1.89

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

Boiling Pt (deg C): 276.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0064 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.853 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1518

log Kow used: 1.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 200.33 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.48E-004 atm-m3/mole (2.51E+001 Pa-m3/mole)

Group Method: 6.14E-005 atm-m3/mole (6.23E+000 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: 9.333E-007 atm-m3/mole (9.457E-002 Pa-m3/mole)

VP: 0.0064 mm Hg (source: MPBPVP)

WS: 1.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.89 (KowWin est)

Log Kaw used: -1.994 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.884

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8416

Biowin2 (Non-Linear Model) : 0.9910

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9676 (weeks )

Biowin4 (Primary Survey Model) : 3.8340 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6651

Biowin6 (MITI Non-Linear Model): 0.5856

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6466

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): 0.891 Pa (0.00668 mm Hg)

Log Koa (Koawin est ): 3.884

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

Mackay model : 3.37E-006

Octanol/air (Koa) model: 1.88E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000122

Mackay model : 0.000269

Octanol/air (Koa) model: 1.5E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.2981 E-12 cm3/molecule-sec

Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.652 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000196 (Junge-Pankow, Mackay avg)

1.5E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 183.9 L/kg (MCI method)

Log Koc: 2.265 (MCI method)

Koc : 80.34 L/kg (Kow method)

Log Koc: 1.905 (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 = 0.915 (BCF = 8.231 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6704 days (HL = 0.2136 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.892 (BCF = 7.798)

Log BAF Arnot-Gobas method (upper trophic) = 0.892 (BAF = 7.798)

log Kow used: 1.89 (estimated)

Volatilization from Water:

Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.69 hours

Half-Life from Model Lake : 258.1 hours (10.76 days)

Removal In Wastewater Treatment:

Total removal: 5.25 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.01 percent

Total to Air: 3.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.07 19.3 1000

Water 24.4 360 1000

Soil 73.3 720 1000

Sediment 0.219 3.24e+003 0

Persistence Time: 422 hr

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