SMILES : OC(C(C1(C2)C(C)C)C1)(C2)C
CHEM : Bicyclo 3.1.0 hexan-2-ol, 2-methyl-5-(1-methylethyl)-
CAS NUM: 000546-79-2
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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 192.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0987 (Modified Grain method)
Subcooled liquid VP: 0.102 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): 440.5
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 742.39 mg/L
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: 1.90E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.548E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -3.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.752
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3062
Biowin2 (Non-Linear Model) : 0.0674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4340 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3183 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4107
Biowin6 (MITI Non-Linear Model): 0.3564
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5575
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): 13.6 Pa (0.102 mm Hg)
Log Koa (Koawin est ): 6.752
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-007
Octanol/air (Koa) model: 1.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-006
Mackay model : 1.76E-005
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2469 E-12 cm3/molecule-sec
Half-Life = 1.476 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.711 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 57.19
Log Koc: 1.757
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 = 1.759 (BCF = 57.42)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 1.9E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 577.7 hours (24.07 days)
Half-Life from Model Lake : 4293 hours (178.9 days)
Removal In Wastewater Treatment:
Total removal: 7.77 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 35.4 1000
Water 18.4 900 1000
Soil 79.9 1.8e+003 1000
Sediment 0.645 8.1e+003 0
Persistence Time: 1.07e+003 hr