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CAS Number: 10251-17-9
SMILES : c12cc(OC(=O)CCCCCCC)ccc1cccc2
CHEM :
MOL FOR: C18 H22 O2
MOL WT : 270.37
------------------------------ 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) = 5.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.55E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000473 (Modified Grain method)
Subcooled liquid VP: 3.09E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00412 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2406
log Kow used: 5.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.055289 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.46E-005 atm-m3/mole (3.51E+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: 5.249E-006 atm-m3/mole (5.319E-001 Pa-m3/mole)
VP: 3.55E-006 mm Hg (source: MPBPVP)
WS: 0.241 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.71 (KowWin est)
Log Kaw used: -2.849 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.559
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9014
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0402 (weeks )
Biowin4 (Primary Survey Model) : 3.9557 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6059
Biowin6 (MITI Non-Linear Model): 0.6465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0986
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): 0.00412 Pa (3.09E-005 mm Hg)
Log Koa (Koawin est ): 8.559
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000728
Octanol/air (Koa) model: 8.89E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0256
Mackay model : 0.055
Octanol/air (Koa) model: 0.00706
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6013 E-12 cm3/molecule-sec
Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.336 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0403 (Junge-Pankow, Mackay avg)
0.00706 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.555E+004 L/kg (MCI method)
Log Koc: 4.407 (MCI method)
Koc : 1.042E+004 L/kg (Kow method)
Log Koc: 4.018 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec
Kb Half-Life at pH 8: 11.846 days
Kb Half-Life at pH 7: 118.463 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.436 (BCF = 2729 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3300 days (HL = 2.138 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.897 (BCF = 789.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.946 (BAF = 883.4)
log Kow used: 5.71 (estimated)
Volatilization from Water:
Henry LC: 3.46E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.5 hours (1.229 days)
Half-Life from Model Lake : 459.7 hours (19.15 days)
Removal In Wastewater Treatment:
Total removal: 90.44 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.60 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.758 8.67 1000
Water 18.9 360 1000
Soil 66.7 720 1000
Sediment 13.6 3.24e+003 0
Persistence Time: 524 hr