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CAS Num: 004625-90-5
SMILES : CC(C1CCC2(CC1)OC(=O)CC2)C
CHEM : 1-Oxaspiro[4.5]decan-2-one, 8-(1-methylethyl)-, trans-
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 300.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00121 (Modified Grain method)
VP (Pa, 25 deg C) : 0.162 (Modified Grain method)
Subcooled liquid VP: 0.00192 mm Hg (25 deg C, Mod-Grain method)
: 0.256 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 76.27
log Kow used: 3.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 71.766 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.37E-004 atm-m3/mole (4.42E+001 Pa-m3/mole)
Group Method: 5.11E-005 atm-m3/mole (5.18E+000 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: 4.097E-006 atm-m3/mole (4.152E-001 Pa-m3/mole)
VP: 0.00121 mm Hg (source: MPBPVP)
WS: 76.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (KowWin est)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6205
Biowin6 (MITI Non-Linear Model): 0.7177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3319
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): 0.256 Pa (0.00192 mm Hg)
Log Koa (Koawin est ): 4.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-005
Octanol/air (Koa) model: 2.44E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000423
Mackay model : 0.000937
Octanol/air (Koa) model: 1.95E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.1153 E-12 cm3/molecule-sec
Half-Life = 0.816 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.786 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00068 (Junge-Pankow, Mackay avg)
1.95E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 562.3 L/kg (MCI method)
Log Koc: 2.750 (MCI method)
Koc : 454.1 L/kg (Kow method)
Log Koc: 2.657 (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 = 1.813 (BCF = 65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5630 days (HL = 0.2735 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.851 (BCF = 70.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.851 (BAF = 70.9)
log Kow used: 3.25 (estimated)
Volatilization from Water:
Henry LC: 5.11E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.48 hours
Half-Life from Model Lake : 308.2 hours (12.84 days)
Removal In Wastewater Treatment:
Total removal: 10.83 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.21 percent
Total to Air: 2.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.941 19.6 1000
Water 16.5 900 1000
Soil 82 1.8e+003 1000
Sediment 0.513 8.1e+003 0
Persistence Time: 965 hr