SMILES : C(=C(CC1)C)C(C(CC2)(C)C)C1=C(C2)C
CHEM : 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (R
)- (9CI)
CAS NUM: 001461-03-6
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) = 6.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 265.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.011 (Modified Grain method)
Subcooled liquid VP: 0.0204 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): 0.04532
log Kow used: 6.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1378 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.62E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.527E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.35 (KowWin est)
Log Kaw used: 1.595 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.755
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) : 0.2907
Biowin6 (MITI Non-Linear Model): 0.1400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4506
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8229
BioHC Half-Life (days) : 66.5066
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.72 Pa (0.0204 mm Hg)
Log Koa (Koawin est ): 4.755
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E-006
Octanol/air (Koa) model: 1.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.98E-005
Mackay model : 8.82E-005
Octanol/air (Koa) model: 1.12E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.1653 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.623 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.124 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.4E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.229E+004
Log Koc: 4.348
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 = 4.192 (BCF = 1.555e+004)
log Kow used: 6.35 (estimated)
Volatilization from Water:
Henry LC: 0.962 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.178 hours
Half-Life from Model Lake : 135.8 hours (5.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.23 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 63.00 percent
Total to Air: 35.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00514 0.149 1000
Water 3.12 900 1000
Soil 28.2 1.8e+003 1000
Sediment 68.7 8.1e+003 0
Persistence Time: 2.1e+003 hr