SMILES : O=C(OC1(C2(OC(C)CC2)C(CCC1)(C)C)C)C
CHEM : 1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate,[2a,5a(S*)
]-
CAS NUM: 057893-27-3
MOL FOR: C15 H26 O3
MOL WT : 254.37
------------------------------ 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) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 293.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000848 (Modified Grain method)
Subcooled liquid VP: 0.00272 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): 4.081
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.366 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.13E-006 atm-m3/mole
Group Method: 2.28E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.955E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -4.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0985
Biowin2 (Non-Linear Model) : 0.0059
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1322 (months )
Biowin4 (Primary Survey Model) : 3.2396 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6166
Biowin6 (MITI Non-Linear Model): 0.4672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2105
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): 0.363 Pa (0.00272 mm Hg)
Log Koa (Koawin est ): 8.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-006
Octanol/air (Koa) model: 0.000127
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000299
Mackay model : 0.000661
Octanol/air (Koa) model: 0.0101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.7439 E-12 cm3/molecule-sec
Half-Life = 0.603 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.234 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 265.1
Log Koc: 2.423
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.671 (BCF = 469)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1244 hours (51.84 days)
Half-Life from Model Lake : 9166 hours (381.9 days)
Removal In Wastewater Treatment:
Total removal: 49.62 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.12 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.305 14.5 1000
Water 12.1 1.44e+003 1000
Soil 78.6 2.88e+003 1000
Sediment 9 1.3e+004 0
Persistence Time: 1.81e+003 hr