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CAS Number: 37936-58-6


CHEM : (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro


MOL FOR: C15 H18 O2

MOL WT : 230.31

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.23

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

Boiling Pt (deg C): 346.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 100.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.91E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00389 (Modified Grain method)

Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)

: 0.0209 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 52.68

log Kow used: 3.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.2042 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.93E-004 atm-m3/mole (1.95E+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: 1.674E-007 atm-m3/mole (1.696E-002 Pa-m3/mole)

VP: 2.91E-005 mm Hg (source: MPBPVP)

WS: 52.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.23 (KowWin est)

Log Kaw used: -2.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.333

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8121

Biowin2 (Non-Linear Model) : 0.9785

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8304 (weeks )

Biowin4 (Primary Survey Model) : 3.7444 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5110

Biowin6 (MITI Non-Linear Model): 0.2103

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3585

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): 0.0209 Pa (0.000157 mm Hg)

Log Koa (Koawin est ): 5.333

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

Mackay model : 0.000143

Octanol/air (Koa) model: 5.28E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00515

Mackay model : 0.0113

Octanol/air (Koa) model: 4.23E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 167.8551 E-12 cm3/molecule-sec

Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.765 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec

Half-Life = 0.025 Days (at 7E11 mol/cm3)

Half-Life = 36.399 Min

Fraction sorbed to airborne particulates (phi):

0.00824 (Junge-Pankow, Mackay avg)

4.23E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3321 L/kg (MCI method)

Log Koc: 3.521 (MCI method)

Koc : 442.7 L/kg (Kow method)

Log Koc: 2.646 (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 = 1.799 (BCF = 63.01 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1687 days (HL = 0.6781 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.042 (BCF = 110)

Log BAF Arnot-Gobas method (upper trophic) = 2.042 (BAF = 110)

log Kow used: 3.23 (estimated)

Volatilization from Water:

Henry LC: 0.000193 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.152 hours

Half-Life from Model Lake : 194.4 hours (8.099 days)

Removal In Wastewater Treatment:

Total removal: 15.81 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.70 percent

Total to Air: 7.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0615 0.434 1000

Water 19.1 360 1000

Soil 78.9 720 1000

Sediment 2 3.24e+003 0

Persistence Time: 433 hr

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