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CAS Num: 029021-36-1
SMILES : C1(C)(C)C2CCC(C1C2)COC(=O)C
CHEM :
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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 235.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0471 (Modified Grain method)
VP (Pa, 25 deg C) : 6.27 (Modified Grain method)
Subcooled liquid VP: 0.0554 mm Hg (25 deg C, Mod-Grain method)
: 7.39 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.58
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.948 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: 6.89E-005 atm-m3/mole (6.99E+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: 5.637E-004 atm-m3/mole (5.712E+001 Pa-m3/mole)
VP: 0.0471 mm Hg (source: MPBPVP)
WS: 21.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.638
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) : 0.6867
Biowin6 (MITI Non-Linear Model): 0.6255
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2193
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): 7.39 Pa (0.0554 mm Hg)
Log Koa (Koawin est ): 5.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.06E-007
Octanol/air (Koa) model: 1.07E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-005
Mackay model : 3.25E-005
Octanol/air (Koa) model: 8.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0683 E-12 cm3/molecule-sec
Half-Life = 0.966 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.596 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.36E-005 (Junge-Pankow, Mackay avg)
8.53E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 500.1 L/kg (MCI method)
Log Koc: 2.699 (MCI method)
Koc : 1026 L/kg (Kow method)
Log Koc: 3.011 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.237 (BCF = 172.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1687 days (HL = 0.6781 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.328 (BCF = 212.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.328 (BAF = 212.8)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.34 hours
Half-Life from Model Lake : 263 hours (10.96 days)
Removal In Wastewater Treatment:
Total removal: 27.57 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.67 percent
Total to Air: 2.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.15 23.2 1000
Water 16.2 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.448 8.1e+003 0
Persistence Time: 940 hr