SMILES : OC(C(C(C1(C)C)CCC2(CC3)C)C1)(C2)C3
CHEM : Tricyclo 6.3.1.02,5 dodecan-1-ol, 4,4,8-trimethyl-, 1R-(1.alpha.,2.a
lpha.,5.beta.,8.beta.) -
CAS NUM: 000472-97-9
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 286.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000101 (Modified Grain method)
Subcooled liquid VP: 0.000326 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): 18.93
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.452 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.22E-005 atm-m3/mole
Group Method: 1.47E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.561E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0899
Biowin2 (Non-Linear Model) : 0.0049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0714 (months )
Biowin4 (Primary Survey Model) : 3.0666 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4176
Biowin6 (MITI Non-Linear Model): 0.2241
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1665
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): 0.0435 Pa (0.000326 mm Hg)
Log Koa (Koawin est ): 7.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.9E-005
Octanol/air (Koa) model: 1.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00249
Mackay model : 0.00549
Octanol/air (Koa) model: 0.000988
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5544 E-12 cm3/molecule-sec
Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.564 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1027
Log Koc: 3.011
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 = 2.687 (BCF = 486.9)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 1.47E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 895.3 hours (37.3 days)
Half-Life from Model Lake : 6621 hours (275.9 days)
Removal In Wastewater Treatment:
Total removal: 50.71 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.19 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.286 13.1 1000
Water 12 1.44e+003 1000
Soil 78.2 2.88e+003 1000
Sediment 9.42 1.3e+004 0
Persistence Time: 1.81e+003 hr