SMILES : OC(C(C(C1C2)(C)C)(C2)C)C1
CHEM : Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, endo-
CAS NUM: 000507-70-0
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 2.85
Log Kow (Exper. database match) = 3.24
Exper. Ref: Griffin,S et al. (1999)
Log Kow (Exper. database match) = 3.01
Exper. Ref: Griffin,S et al. (1999)
Log Kow (Exper. database match) = 2.69
Exper. Ref: Chem Inspect Test Inst (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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): 0.000429 (Modified Grain method)
MP (exp database): 207 deg C
BP (exp database): 210 deg C
VP (exp database): 5.02E-02 mm Hg at 25 deg C
Subcooled liquid VP: 3.17 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1186
log Kow used: 2.69 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 740 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 738 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 742.39 mg/L
Wat Sol (Exper. database match) = 740.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 738.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.70E-006 atm-m3/mole
Group Method: 2.94E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.341E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.69 (exp database)
Log Kaw used: -3.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.252
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): 423 Pa (3.17 mm Hg)
Log Koa (Koawin est ): 6.252
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.1E-009
Octanol/air (Koa) model: 4.39E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-007
Mackay model : 5.68E-007
Octanol/air (Koa) model: 3.51E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4080 E-12 cm3/molecule-sec
Half-Life = 0.938 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.251 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.12E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 56.72
Log Koc: 1.754
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 = 1.371 (BCF = 23.51)
log Kow used: 2.69 (expkow database)
Volatilization from Water:
Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 374.6 hours (15.61 days)
Half-Life from Model Lake : 2816 hours (117.3 days)
Removal In Wastewater Treatment:
Total removal: 3.93 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.66 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.839 22.5 1000
Water 21.2 900 1000
Soil 77.7 1.8e+003 1000
Sediment 0.25 8.1e+003 0
Persistence Time: 983 hr