SMILES : O(C(CCCC1)(C1)CC(O)(C2)C)C2
CHEM : 1-Oxaspiro[5.5]undecan-4-ol, 4-methyl-
CAS NUM: 057094-40-3
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 260.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000859 (Modified Grain method)
Subcooled liquid VP: 0.00169 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): 1073
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18530 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.88E-009 atm-m3/mole
Group Method: 1.77E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.941E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -6.394 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0554
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3590 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2652 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4588
Biowin6 (MITI Non-Linear Model): 0.4522
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1293
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): 0.225 Pa (0.00169 mm Hg)
Log Koa (Koawin est ): 8.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E-005
Octanol/air (Koa) model: 0.000231
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000481
Mackay model : 0.00106
Octanol/air (Koa) model: 0.0182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.7899 E-12 cm3/molecule-sec
Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.866 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 12.44
Log Koc: 1.095
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 = 1.283 (BCF = 19.18)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 9.88E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.207E+005 hours (5028 days)
Half-Life from Model Lake : 8.777E+005 hours (3.657E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.35 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.24 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0614 5.73 1000
Water 16.9 900 1000
Soil 82.8 1.8e+003 1000
Sediment 0.161 8.1e+003 0
Persistence Time: 1.43e+003 hr