SMILES : CC1CCC2C(C2(C)C)C3C1CCC3=C
CHEM : (1aR-(1aalpha,4alpha,4abeta,7abeta,7balpha))-Decahydro-1,1,4-trimethy
l-7-methylene-1H-cycloprop(e)azulene
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 6.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.0577 mm Hg (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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.93E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.505E-001 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.303E+004
Log Koc: 4.362
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.018 (BCF = 1.043e+004)
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: 4.181 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 0.123 3.6 1000
Water 3.47 900 1000
Soil 36 1.8e+003 1000
Sediment 60.4 8.1e+003 0
Persistence Time: 1.95e+003 hr