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CAS Num: 000122-44-1
SMILES : c1(CCCOC(=O)Cc2ccccc2)ccccc1
CHEM :
MOL FOR: C17 H18 O2
MOL WT : 254.33
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 354.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00261 (Modified Grain method)
Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)
: 0.0135 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.886
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.4403 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-006 atm-m3/mole (2.04E-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: 3.478E-006 atm-m3/mole (3.524E-001 Pa-m3/mole)
VP: 1.96E-005 mm Hg (source: MPBPVP)
WS: 1.89 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -4.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.855
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1662
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6717 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5825 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3689
Biowin6 (MITI Non-Linear Model): 0.3637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2984
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): 0.0135 Pa (0.000101 mm Hg)
Log Koa (Koawin est ): 8.855
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000223
Octanol/air (Koa) model: 0.000176
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00798
Mackay model : 0.0175
Octanol/air (Koa) model: 0.0139
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.7687 E-12 cm3/molecule-sec
Half-Life = 0.838 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.052 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0127 (Junge-Pankow, Mackay avg)
0.0139 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.491E+004 L/kg (MCI method)
Log Koc: 4.174 (MCI method)
Koc : 3147 L/kg (Kow method)
Log Koc: 3.498 (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 v3.00):
Log BCF from regression-based method = 2.815 (BCF = 652.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1501 days (HL = 0.07078 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.486 (BCF = 30.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.486 (BAF = 30.59)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 2.01E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 466.2 hours (19.42 days)
Half-Life from Model Lake : 5219 hours (217.5 days)
Removal In Wastewater Treatment:
Total removal: 69.12 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.47 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.587 20.1 1000
Water 14.6 900 1000
Soil 72.2 1.8e+003 1000
Sediment 12.6 8.1e+003 0
Persistence Time: 1.23e+003 hr