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CAS Number: 80722-28-7
SMILES : CC1C(=O)CC2(O1)C(=CC=CC2(C)C)C
CHEM : 2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00233 (Modified Grain method)
VP (Pa, 25 deg C) : 0.311 (Modified Grain method)
Subcooled liquid VP: 0.0069 mm Hg (25 deg C, Mod-Grain method)
: 0.92 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 106
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1372.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-006 atm-m3/mole (7.71E-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: 5.966E-006 atm-m3/mole (6.045E-001 Pa-m3/mole)
VP: 0.00233 mm Hg (source: MPBPVP)
WS: 106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -3.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.537
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0591
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2879 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2113 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4053
Biowin6 (MITI Non-Linear Model): 0.1631
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1009
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): 0.92 Pa (0.0069 mm Hg)
Log Koa (Koawin est ): 6.537
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E-006
Octanol/air (Koa) model: 8.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000118
Mackay model : 0.000261
Octanol/air (Koa) model: 6.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.2504 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.647 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000189 (Junge-Pankow, Mackay avg)
6.76E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 155.1 L/kg (MCI method)
Log Koc: 2.191 (MCI method)
Koc : 508.3 L/kg (Kow method)
Log Koc: 2.706 (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 = 1.663 (BCF = 46.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0970 days (HL = 1.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.967 (BCF = 92.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.63)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 7.61E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 112 hours (4.665 days)
Half-Life from Model Lake : 1342 hours (55.91 days)
Removal In Wastewater Treatment:
Total removal: 6.35 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.81 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0581 1.04 1000
Water 22.2 900 1000
Soil 77.5 1.8e+003 1000
Sediment 0.21 8.1e+003 0
Persistence Time: 921 hr