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CAS Number: 62406-73-9
SMILES : CC(C)C1C(COC2(O1)CCCC2)(C)C
CHEM : 8,8-dimethyl-9-propan-2-yl-6,10-dioxaspiro[4.5]decane
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) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.028 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73 (Modified Grain method)
Subcooled liquid VP: 0.0465 mm Hg (25 deg C, Mod-Grain method)
: 6.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.852
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.828 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-004 atm-m3/mole (1.69E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.743E-003 atm-m3/mole (2.779E+002 Pa-m3/mole)
VP: 0.028 mm Hg (source: MPBPVP)
WS: 2.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: -2.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4161
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2884 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2150 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2807
Biowin6 (MITI Non-Linear Model): 0.1203
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3916
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): 6.2 Pa (0.0465 mm Hg)
Log Koa (Koawin est ): 6.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-007
Octanol/air (Koa) model: 2.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-005
Mackay model : 3.87E-005
Octanol/air (Koa) model: 0.000195
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.9222 E-12 cm3/molecule-sec
Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.675 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.81E-005 (Junge-Pankow, Mackay avg)
0.000195 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 302.7 L/kg (MCI method)
Log Koc: 2.481 (MCI method)
Koc : 2603 L/kg (Kow method)
Log Koc: 3.416 (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 = 2.852 (BCF = 710.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6893 days (HL = 4.89 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.182 (BCF = 1521)
Log BAF Arnot-Gobas method (upper trophic) = 3.213 (BAF = 1633)
log Kow used: 4.83 (estimated)
Volatilization from Water:
Henry LC: 0.000167 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.596 hours
Half-Life from Model Lake : 194.1 hours (8.089 days)
Removal In Wastewater Treatment:
Total removal: 72.53 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 70.00 percent
Total to Air: 1.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.641 7.35 1000
Water 16.3 900 1000
Soil 82.7 1.8e+003 1000
Sediment 0.278 8.1e+003 0
Persistence Time: 783 hr