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CAS Number: 212137-55-8
SMILES : CCCCCC=CC(=O)C=Cc1cc(c(cc1)O)OC
CHEM :
MOL FOR: C17 H22 O3
MOL WT : 274.36
------------------------------ 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) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-005 (Modified Grain method)
Subcooled liquid VP: 3.05E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000407 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.294
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9865 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-011 atm-m3/mole (1.87E-006 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: 1.398E-008 atm-m3/mole (1.416E-003 Pa-m3/mole)
VP: 2.05E-007 mm Hg (source: MPBPVP)
WS: 5.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -9.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.231
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9799
Biowin2 (Non-Linear Model) : 0.9749
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8670 (weeks )
Biowin4 (Primary Survey Model) : 3.8156 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5210
Biowin6 (MITI Non-Linear Model): 0.3731
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2504
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): 0.000407 Pa (3.05E-006 mm Hg)
Log Koa (Koawin est ): 13.231
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00738
Octanol/air (Koa) model: 4.18
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.21
Mackay model : 0.371
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.8438 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 78.1638 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.618750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 16.991 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.291 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5434 L/kg (MCI method)
Log Koc: 3.735 (MCI method)
Koc : 4138 L/kg (Kow method)
Log Koc: 3.617 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.381 (BCF = 240.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3106 days (HL = 0.4891 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.256 (BCF = 180.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.256 (BAF = 180.2)
log Kow used: 4.11 (estimated)
Volatilization from Water:
Henry LC: 1.85E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.242E+007 hours (2.184E+006 days)
Half-Life from Model Lake : 5.719E+008 hours (2.383E+007 days)
Removal In Wastewater Treatment:
Total removal: 35.33 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.97 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000413 2.92 1000
Water 15.5 360 1000
Soil 81.9 720 1000
Sediment 2.58 3.24e+003 0
Persistence Time: 801 hr