SMILES : OC(C(C(CC1C2)C2)C1(C)C)C
CHEM : Bicyclo[2.2.1]heptane-2-methanol, a,3,3-trimethyl-
CAS NUM: 066062-78-0
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 227.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0121 (Modified Grain method)
Subcooled liquid VP: 0.0126 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): 304.1
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 268.37 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.90E-006 atm-m3/mole
Group Method: 4.99E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.810E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -3.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.749
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6422
Biowin2 (Non-Linear Model) : 0.5034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7751 (weeks )
Biowin4 (Primary Survey Model) : 3.5810 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4873
Biowin6 (MITI Non-Linear Model): 0.3431
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0116
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): 1.68 Pa (0.0126 mm Hg)
Log Koa (Koawin est ): 6.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-006
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.45E-005
Mackay model : 0.000143
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.6489 E-12 cm3/molecule-sec
Half-Life = 0.642 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.709 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 111
Log Koc: 2.046
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 = 1.846 (BCF = 70.17)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 232.1 hours (9.671 days)
Half-Life from Model Lake : 1784 hours (74.32 days)
Removal In Wastewater Treatment:
Total removal: 9.62 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.21 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.3 15.4 1000
Water 24.4 360 1000
Soil 73.5 720 1000
Sediment 0.741 3.24e+003 0
Persistence Time: 468 hr