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CAS Number: 65620-50-0
SMILES : CC1CCC2(O1)C(CCCC2(C)O)(C)C
CHEM : 2,6,6,10-tetramethyl-4-oxaspiro[4.5]decan-10-ol
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000288 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0383 (Modified Grain method)
Subcooled liquid VP: 0.000735 mm Hg (25 deg C, Mod-Grain method)
: 0.0979 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 161
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1787.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-008 atm-m3/mole (1.76E-003 Pa-m3/mole)
Group Method: 7.05E-009 atm-m3/mole (7.15E-004 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: 4.998E-007 atm-m3/mole (5.064E-002 Pa-m3/mole)
VP: 0.000288 mm Hg (source: MPBPVP)
WS: 161 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -6.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2527
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0849 (months )
Biowin4 (Primary Survey Model) : 3.0713 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.2004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3028
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): 0.098 Pa (0.000735 mm Hg)
Log Koa (Koawin est ): 9.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.06E-005
Octanol/air (Koa) model: 0.000809
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0011
Mackay model : 0.00244
Octanol/air (Koa) model: 0.0608
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.1437 E-12 cm3/molecule-sec
Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.070 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00177 (Junge-Pankow, Mackay avg)
0.0608 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 91.06 L/kg (MCI method)
Log Koc: 1.959 (MCI method)
Koc : 193.7 L/kg (Kow method)
Log Koc: 2.287 (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 = 1.892 (BCF = 78.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1584 days (HL = 1.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.247 (BCF = 176.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.247 (BAF = 176.7)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 1.74E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.903E+004 hours (2043 days)
Half-Life from Model Lake : 5.35E+005 hours (2.229E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.40 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.23 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 0.0844 12.1 1000
Water 18.1 1.44e+003 1000
Soil 81.7 2.88e+003 1000
Sediment 0.118 1.3e+004 0
Persistence Time: 1.92e+003 hr