SMILES : O(C(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C)C
CHEM : 1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, [3R
-(3a,3a ,6 ,7 ,8aa)]-
CAS NUM: 019870-74-7
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 265.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0201 (Mean VP of Antoine & Grain methods)
MP (exp database): <25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.436
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.086 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.90E-003 atm-m3/mole
Group Method: 2.45E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.354E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -0.797 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2641
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0317 (months )
Biowin4 (Primary Survey Model) : 3.0366 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3512
Biowin6 (MITI Non-Linear Model): 0.0897
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3034
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): 2.71 Pa (0.0203 mm Hg)
Log Koa (Koawin est ): 5.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-006
Octanol/air (Koa) model: 1.65E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-005
Mackay model : 8.87E-005
Octanol/air (Koa) model: 1.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8860 E-12 cm3/molecule-sec
Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.454 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3484
Log Koc: 3.542
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 = 3.169 (BCF = 1477)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10 hours
Half-Life from Model Lake : 186.1 hours (7.755 days)
Removal In Wastewater Treatment:
Total removal: 79.37 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 76.87 percent
Total to Air: 1.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.391 12.9 1000
Water 6.18 1.44e+003 1000
Soil 73.3 2.88e+003 1000
Sediment 20.1 1.3e+004 0
Persistence Time: 1.88e+003 hr