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CAS Num: 022037-88-3

SMILES : O(C1(C(CC(C2CC3)(C3C)C4)C2(C)C)C4)C1

CHEM : Cedrane, 8,15-epoxy-

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ 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) = 4.42

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

Boiling Pt (deg C): 258.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0123 (Modified Grain method)

VP (Pa, 25 deg C) : 1.64 (Modified Grain method)

Subcooled liquid VP: 0.0284 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5.74

log Kow used: 4.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.9856 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

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

Bond Method : 4.10E-004 atm-m3/mole (4.15E+001 Pa-m3/mole)

Group Method: 1.90E-005 atm-m3/mole (1.92E+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: 6.213E-004 atm-m3/mole (6.295E+001 Pa-m3/mole)

VP: 0.0123 mm Hg (source: MPBPVP)

WS: 5.74 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.42 (KowWin est)

Log Kaw used: -1.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.196

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2565

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0672 (months )

Biowin4 (Primary Survey Model) : 3.0598 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4178

Biowin6 (MITI Non-Linear Model): 0.1602

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2643

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): 3.79 Pa (0.0284 mm Hg)

Log Koa (Koawin est ): 6.196

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

Mackay model : 7.92E-007

Octanol/air (Koa) model: 3.85E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.86E-005

Mackay model : 6.34E-005

Octanol/air (Koa) model: 3.08E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.9792 E-12 cm3/molecule-sec

Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.763 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.6E-005 (Junge-Pankow, Mackay avg)

3.08E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4414 L/kg (MCI method)

Log Koc: 3.645 (MCI method)

Koc : 1903 L/kg (Kow method)

Log Koc: 3.279 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 4.246E-003 L/mol-sec

Ka Half-Life at pH 7: 51.729 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.584 (BCF = 384 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5517 days (HL = 3.562 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.980 (BCF = 954)

Log BAF Arnot-Gobas method (upper trophic) = 2.987 (BAF = 969.5)

log Kow used: 4.42 (estimated)

Volatilization from Water:

Henry LC: 0.00041 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.635 hours

Half-Life from Model Lake : 164.1 hours (6.838 days)

Removal In Wastewater Treatment:

Total removal: 56.88 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 48.98 percent

Total to Air: 7.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.594 13.5 1000

Water 7.67 1.44e+003 1000

Soil 89.3 2.88e+003 1000

Sediment 2.48 1.3e+004 0

Persistence Time: 1.44e+003 hr

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