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CAS Number: 891781-90-1
SMILES : CCCCCC(=O)OC(C)(C)Cc1ccccc1
CHEM :
MOL FOR: C16 H24 O2
MOL WT : 248.37
------------------------------ 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) = 5.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000348 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0464 (Modified Grain method)
Subcooled liquid VP: 0.000903 mm Hg (25 deg C, Mod-Grain method)
: 0.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5821
log Kow used: 5.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59502 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-004 atm-m3/mole (1.04E+001 Pa-m3/mole)
Group Method: 2.81E-005 atm-m3/mole (2.85E+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: 1.954E-004 atm-m3/mole (1.980E+001 Pa-m3/mole)
VP: 0.000348 mm Hg (source: MPBPVP)
WS: 0.582 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.41 (KowWin est)
Log Kaw used: -2.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.786
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9107
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8239 (weeks )
Biowin4 (Primary Survey Model) : 3.7704 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5689
Biowin6 (MITI Non-Linear Model): 0.6114
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1595
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.12 Pa (0.000903 mm Hg)
Log Koa (Koawin est ): 7.786
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-005
Octanol/air (Koa) model: 1.5E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000899
Mackay model : 0.00199
Octanol/air (Koa) model: 0.0012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8268 E-12 cm3/molecule-sec
Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.855 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00144 (Junge-Pankow, Mackay avg)
0.0012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5636 L/kg (MCI method)
Log Koc: 3.751 (MCI method)
Koc : 7111 L/kg (Kow method)
Log Koc: 3.852 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec
Kb Half-Life at pH 8: 335.569 days
Kb Half-Life at pH 7: 9.187 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.235 (BCF = 1717 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5623 days (HL = 0.274 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.046 (BCF = 111.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.046 (BAF = 111.3)
log Kow used: 5.41 (estimated)
Volatilization from Water:
Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 34.44 hours (1.435 days)
Half-Life from Model Lake : 507.9 hours (21.16 days)
Removal In Wastewater Treatment:
Total removal: 87.07 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.21 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.89 23.7 1000
Water 22 360 1000
Soil 72.4 720 1000
Sediment 3.74 3.24e+003 0
Persistence Time: 478 hr