SMILES : O=C(C(C(CC1(C2CC3)C3C)C2(C)C)C)C1
CHEM : 1H-3a,7-Methanoazulen-5(4H)-one, hexahydro-3,6,8,8-tetramethyl-, 3R-
(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.) -
CAS NUM: 013794-73-5
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 286.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00244 (Modified Grain method)
Subcooled liquid VP: 0.00711 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): 5.088
log Kow used: 4.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9129 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.27E-004 atm-m3/mole
Group Method: 1.47E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.390E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.48 (KowWin est)
Log Kaw used: -2.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.765
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2816
Biowin2 (Non-Linear Model) : 0.0176
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2655 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2007 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4399
Biowin6 (MITI Non-Linear Model): 0.1547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8648
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): 0.948 Pa (0.00711 mm Hg)
Log Koa (Koawin est ): 6.765
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-006
Octanol/air (Koa) model: 1.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000114
Mackay model : 0.000253
Octanol/air (Koa) model: 0.000114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.0795 E-12 cm3/molecule-sec
Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.515 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2028
Log Koc: 3.307
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 = 2.752 (BCF = 564.7)
log Kow used: 4.48 (estimated)
Volatilization from Water:
Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 93.02 hours (3.876 days)
Half-Life from Model Lake : 786 hours (32.75 days)
Removal In Wastewater Treatment:
Total removal: 55.20 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 54.34 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.541 15 1000
Water 14.6 900 1000
Soil 74.4 1.8e+003 1000
Sediment 10.5 8.1e+003 0
Persistence Time: 1.16e+003 hr