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CAS Number: 57130-28-6


CHEM : (1S,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-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) = 2.89

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

Boiling Pt (deg C): 226.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.113 (Modified Grain method)

VP (Pa, 25 deg C) : 15.1 (Modified Grain method)

Subcooled liquid VP: 0.133 mm Hg (25 deg C, Mod-Grain method)

: 17.7 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 213.5

log Kow used: 2.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10423 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

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

Bond Method : 1.38E-006 atm-m3/mole (1.40E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.172E-004 atm-m3/mole (1.187E+001 Pa-m3/mole)

VP: 0.113 mm Hg (source: MPBPVP)

WS: 214 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.89 (KowWin est)

Log Kaw used: -4.249 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.139

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1430

Biowin2 (Non-Linear Model) : 0.0068

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4196 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4134

Biowin6 (MITI Non-Linear Model): 0.2625

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7130

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): 17.7 Pa (0.133 mm Hg)

Log Koa (Koawin est ): 7.139

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

Mackay model : 1.69E-007

Octanol/air (Koa) model: 3.38E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.11E-006

Mackay model : 1.35E-005

Octanol/air (Koa) model: 0.00027

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.9946 E-12 cm3/molecule-sec

Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.701 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.82E-006 (Junge-Pankow, Mackay avg)

0.00027 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.86 L/kg (MCI method)

Log Koc: 1.489 (MCI method)

Koc : 425.2 L/kg (Kow method)

Log Koc: 2.629 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Ka (acid-catalyzed) at 25 deg C : 2.230E-004 L/mol-sec

Ka Half-Life at pH 7: 984.922 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.574 (BCF = 37.46 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1726 days (HL = 0.672 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.802 (BCF = 63.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.802 (BAF = 63.35)

log Kow used: 2.89 (estimated)

Volatilization from Water:

Henry LC: 1.38E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 551.6 hours (22.98 days)

Half-Life from Model Lake : 6126 hours (255.3 days)

Removal In Wastewater Treatment:

Total removal: 4.93 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.74 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.04 21.4 1000

Water 33.1 900 1000

Soil 65.7 1.8e+003 1000

Sediment 0.112 8.1e+003 0

Persistence Time: 782 hr

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