SMILES : O(C1(C(CC(C2CC3)(C3C)C4)C2(C)C)C)C14
CHEM : 2H-2a,7-Methanoazuleno 5,6-b oxirene, octahydro-3,6,6,7a-tetramethyl-
, 1aS-(1a.alpha.,2a.beta.,3.alpha.,5a.alpha.,7.b
CAS NUM: 013567-39-0
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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 251.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0182 (Modified Grain method)
Subcooled liquid VP: 0.0392 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): 6.632
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5845 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.10E-004 atm-m3/mole
Group Method: 3.15E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.957E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -1.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.126
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) : 0.3912
Biowin6 (MITI Non-Linear Model): 0.0962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0644
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): 5.23 Pa (0.0392 mm Hg)
Log Koa (Koawin est ): 6.126
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-007
Octanol/air (Koa) model: 3.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-005
Mackay model : 4.59E-005
Octanol/air (Koa) model: 2.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0544 E-12 cm3/molecule-sec
Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.995 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.33E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1995
Log Koc: 3.300
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 6.615E-002 L/mol-sec
Ka Half-Life at pH 7: 3.320 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.648 (BCF = 444.7)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 0.00041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.517 hours
Half-Life from Model Lake : 164.1 hours (6.838 days)
Removal In Wastewater Treatment:
Total removal: 53.76 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 45.27 percent
Total to Air: 8.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.625 16 1000
Water 7.15 1.44e+003 1000
Soil 87.3 2.88e+003 1000
Sediment 4.97 1.3e+004 0
Persistence Time: 1.53e+003 hr