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CAS Number:
SMILES : CCC(=O)OCCC1=CCC2CC1C2(C)C
CHEM :
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 275.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00298 (Modified Grain method)
VP (Pa, 25 deg C) : 0.398 (Modified Grain method)
Subcooled liquid VP: 0.00702 mm Hg (25 deg C, Mod-Grain method)
: 0.935 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.708
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.731 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.99E-004 atm-m3/mole (8.09E+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: 3.219E-004 atm-m3/mole (3.262E+001 Pa-m3/mole)
VP: 0.00298 mm Hg (source: MPBPVP)
WS: 2.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -1.486 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.276
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6320
Biowin2 (Non-Linear Model) : 0.9010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6359 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6025 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6821
Biowin6 (MITI Non-Linear Model): 0.6322
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2783
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): 0.936 Pa (0.00702 mm Hg)
Log Koa (Koawin est ): 6.276
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-006
Octanol/air (Koa) model: 4.63E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000116
Mackay model : 0.000256
Octanol/air (Koa) model: 3.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.0554 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.365 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000186 (Junge-Pankow, Mackay avg)
3.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1738 L/kg (MCI method)
Log Koc: 3.240 (MCI method)
Koc : 3228 L/kg (Kow method)
Log Koc: 3.509 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.828 (BCF = 673.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0785 days (HL = 1.198 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.666 (BCF = 463.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.668 (BAF = 465.4)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 0.000799 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.614 hours
Half-Life from Model Lake : 153.5 hours (6.398 days)
Removal In Wastewater Treatment:
Total removal: 73.83 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 65.77 percent
Total to Air: 7.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0516 0.518 1000
Water 11.3 900 1000
Soil 87.5 1.8e+003 1000
Sediment 1.1 8.1e+003 0
Persistence Time: 811 hr