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CAS Number: 52110-55-1
SMILES : CC(=CC=Cc1ccccc1)C(=COC)C(=O)OC
CHEM :
MOL FOR: C16 H18 O3
MOL WT : 258.32
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.98E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.012 (Modified Grain method)
Subcooled liquid VP: 0.000172 mm Hg (25 deg C, Mod-Grain method)
: 0.0229 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.89
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 138.36 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.61E-007 atm-m3/mole (9.74E-002 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: 2.197E-006 atm-m3/mole (2.227E-001 Pa-m3/mole)
VP: 8.98E-005 mm Hg (source: MPBPVP)
WS: 13.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -4.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.136
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5795
Biowin2 (Non-Linear Model) : 0.8569
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7819 (weeks )
Biowin4 (Primary Survey Model) : 3.6992 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3559
Biowin6 (MITI Non-Linear Model): 0.1395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0411
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): 0.0229 Pa (0.000172 mm Hg)
Log Koa (Koawin est ): 8.136
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000131
Octanol/air (Koa) model: 3.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0047
Mackay model : 0.0104
Octanol/air (Koa) model: 0.00268
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.5114 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 157.9714 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.375000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 28.425001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.005 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.968 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00753 (Junge-Pankow, Mackay avg)
0.00268 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1657 L/kg (MCI method)
Log Koc: 3.219 (MCI method)
Koc : 679.3 L/kg (Kow method)
Log Koc: 2.832 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.128 (BCF = 134.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4054 days (HL = 0.3932 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.109 (BCF = 128.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.109 (BAF = 128.5)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 9.61E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 980.8 hours (40.87 days)
Half-Life from Model Lake : 1.083E+004 hours (451.4 days)
Removal In Wastewater Treatment:
Total removal: 19.45 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 19.17 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0648 0.631 1000
Water 24.5 360 1000
Soil 74.1 720 1000
Sediment 1.35 3.24e+003 0
Persistence Time: 465 hr