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CAS Number: 92729-55-0
SMILES : CCCOC(=O)Cc1ccc(cc1)CC(C)C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000694 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0926 (Modified Grain method)
Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)
: 0.189 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.518
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3522 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.44E-005 atm-m3/mole (6.53E+000 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: 1.410E-004 atm-m3/mole (1.428E+001 Pa-m3/mole)
VP: 0.000694 mm Hg (source: MPBPVP)
WS: 1.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -2.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.590
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9195
Biowin2 (Non-Linear Model) : 0.9927
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6718 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6015 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3296
Biowin6 (MITI Non-Linear Model): 0.3220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0301
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): 0.189 Pa (0.00142 mm Hg)
Log Koa (Koawin est ): 7.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-005
Octanol/air (Koa) model: 9.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000572
Mackay model : 0.00127
Octanol/air (Koa) model: 0.000763
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3102 E-12 cm3/molecule-sec
Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.426 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000919 (Junge-Pankow, Mackay avg)
0.000763 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3407 L/kg (MCI method)
Log Koc: 3.532 (MCI method)
Koc : 4273 L/kg (Kow method)
Log Koc: 3.631 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec
Kb Half-Life at pH 8: 46.664 days
Kb Half-Life at pH 7: 1.278 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.973 (BCF = 939.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4453 days (HL = 0.3586 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.171 (BCF = 148.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.171 (BAF = 148.3)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 6.44E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.48 hours
Half-Life from Model Lake : 297.2 hours (12.38 days)
Removal In Wastewater Treatment:
Total removal: 78.25 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 77.00 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.91 20.9 1000
Water 14.2 900 1000
Soil 82.1 1.8e+003 1000
Sediment 2.76 8.1e+003 0
Persistence Time: 1.04e+003 hr