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CAS Number: 14682-34-9

SMILES : CC1CCC2C1C3C(C3(C)C)CCC2=C

CHEM : (1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b

-octahydro-1aH-cyclopropa[e]azulene

MOL FOR: C15 H24

MOL WT : 204.36

------------------------------ 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) = 6.13

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

Boiling Pt (deg C): 244.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0395 (Modified Grain method)

VP (Pa, 25 deg C) : 5.27 (Modified Grain method)

Subcooled liquid VP: 0.0577 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.07057

log Kow used: 6.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.022729 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.93E-001 atm-m3/mole (2.97E+004 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: 1.505E-001 atm-m3/mole (1.525E+004 Pa-m3/mole)

VP: 0.0395 mm Hg (source: MPBPVP)

WS: 0.0706 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.13 (KowWin est)

Log Kaw used: 1.078 (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) : 0.4663

Biowin2 (Non-Linear Model) : 0.1657

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3995 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3265

Biowin6 (MITI Non-Linear Model): 0.0717

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1667

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 2.9610

BioHC Half-Life (days) : 914.2102

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 7.69 Pa (0.0577 mm Hg)

Log Koa (Koawin est ): 5.052

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

Mackay model : 3.9E-007

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

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.41E-005

Mackay model : 3.12E-005

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

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.0538 E-12 cm3/molecule-sec

Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.137 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

2.26E-005 (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 : 1.843E+004 L/kg (MCI method)

Log Koc: 4.265 (MCI method)

Koc : 2.088E+005 L/kg (Kow method)

Log Koc: 5.320 (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 = 3.710 (BCF = 5129 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5525 days (HL = 35.68 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.880 (BCF = 7578)

Log BAF Arnot-Gobas method (upper trophic) = 5.374 (BAF = 2.366e+005)

log Kow used: 6.13 (estimated)

Volatilization from Water:

Henry LC: 0.293 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.462 hours

Half-Life from Model Lake : 135.8 hours (5.659 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.49 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 65.56 percent

Total to Air: 32.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.46 3.6 1000

Water 29.4 900 1000

Soil 39.8 1.8e+003 1000

Sediment 29.3 8.1e+003 0

Persistence Time: 273 hr

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