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CAS Num: 028462-85-3
SMILES : OC(C(CC1C2)(C2)C)(C1(C)C)C
CHEM : Bicyclo[2.2.1]heptan-2-ol, 1,2,3,3-tetramethyl-, endo-
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.43):
Boiling Pt (deg C): 210.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.032 (Modified Grain method)
VP (Pa, 25 deg C) : 4.27 (Modified Grain method)
Subcooled liquid VP: 0.0362 mm Hg (25 deg C, Mod-Grain method)
: 4.83 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 305.1
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 345.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.90E-006 atm-m3/mole (9.02E-001 Pa-m3/mole)
Group Method: 2.68E-006 atm-m3/mole (2.72E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.322E-005 atm-m3/mole (2.353E+000 Pa-m3/mole)
VP: 0.032 mm Hg (source: MPBPVP)
WS: 305 mg/L (source: WSKOWWIN)
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) : 0.1156
Biowin2 (Non-Linear Model) : 0.0105
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1909 (months )
Biowin4 (Primary Survey Model) : 3.1446 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4876
Biowin6 (MITI Non-Linear Model): 0.3828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8055
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): 4.83 Pa (0.0362 mm Hg)
Log Koa (Koawin est ): 6.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.22E-007
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.24E-005
Mackay model : 4.97E-005
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0248 E-12 cm3/molecule-sec
Half-Life = 2.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.544 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.61E-005 (Junge-Pankow, Mackay avg)
0.00011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 112.5 L/kg (MCI method)
Log Koc: 2.051 (MCI method)
Koc : 221.1 L/kg (Kow method)
Log Koc: 2.345 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.848 (BCF = 70.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0813 days (HL = 1.206 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.177 (BCF = 150.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.177 (BAF = 150.2)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 284.7 hours (11.86 days)
Half-Life from Model Lake : 3215 hours (134 days)
Removal In Wastewater Treatment:
Total removal: 9.51 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.22 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 51.1 1000
Water 21.6 1.44e+003 1000
Soil 77.1 2.88e+003 1000
Sediment 0.165 1.3e+004 0
Persistence Time: 1.31e+003 hr