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CAS Number: 470-08-6
SMILES : OC2C1(CCC(C1)C2(C)C)C
CHEM : (1S,4R,6R)-1,5,5-trimethylbicyclo[2.2.1]heptan-6-ol
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.85
Log Kow (Exper. database match) = 3.17
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0247 (Modified Grain method)
VP (Pa, 25 deg C) : 3.3 (Modified Grain method)
MP (exp database): 43.5 deg C
VP (exp database): 1.13E-01 mm Hg (1.51E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.172 mm Hg (25 deg C, exp database VP )
: 23 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 461.4
log Kow used: 3.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 828 mg/L (25 deg C)
Exper. Ref: FICHAN,I ET AL. (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 742.39 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.70E-006 atm-m3/mole (6.79E-001 Pa-m3/mole)
Group Method: 2.94E-006 atm-m3/mole (2.98E-001 Pa-m3/mole)
Exper Database: 2.77E-05 atm-m3/mole (2.81E+000 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: 1.087E-005 atm-m3/mole (1.101E+000 Pa-m3/mole)
VP: 0.0247 mm Hg (source: MPBPVP)
WS: 461 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (exp database)
Log Kaw used: -2.946 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4650
Biowin2 (Non-Linear Model) : 0.1809
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5940 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4478 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6349
Biowin6 (MITI Non-Linear Model): 0.5947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2195
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): 22.9 Pa (0.172 mm Hg)
Log Koa (Koawin est ): 6.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-007
Octanol/air (Koa) model: 3.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-006
Mackay model : 1.05E-005
Octanol/air (Koa) model: 2.56E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0825 E-12 cm3/molecule-sec
Half-Life = 0.965 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.582 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.59E-006 (Junge-Pankow, Mackay avg)
2.56E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.33 L/kg (MCI method)
Log Koc: 1.871 (MCI method)
Koc : 185 L/kg (Kow method)
Log Koc: 2.267 (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 = 1.759 (BCF = 57.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0802 days (HL = 1.203 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.078 (BCF = 119.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.078 (BAF = 119.6)
log Kow used: 3.17 (expkow database)
Volatilization from Water:
Henry LC: 2.77E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 27.52 hours (1.147 days)
Half-Life from Model Lake : 404.3 hours (16.85 days)
Removal In Wastewater Treatment:
Total removal: 8.77 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.23 percent
Total to Air: 1.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.35 23.2 1000
Water 25.6 900 1000
Soil 73 1.8e+003 1000
Sediment 0.14 8.1e+003 0
Persistence Time: 786 hr