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CAS Number: 64125-60-6
SMILES : CC(=CCc1c(cc(cc1OC)O)C=Cc2ccccc2)C
CHEM :
MOL FOR: C20 H22 O2
MOL WT : 294.40
------------------------------ 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) = 6.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.56E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.75E-006 (Modified Grain method)
Subcooled liquid VP: 7.32E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.76E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1478
log Kow used: 6.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36632 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.71E-009 atm-m3/mole (2.75E-004 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: 9.330E-008 atm-m3/mole (9.454E-003 Pa-m3/mole)
VP: 3.56E-008 mm Hg (source: MPBPVP)
WS: 0.148 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.48 (KowWin est)
Log Kaw used: -6.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0379
Biowin2 (Non-Linear Model) : 0.9874
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4940 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4762 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1174
Biowin6 (MITI Non-Linear Model): 0.0355
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0639
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): 9.76E-005 Pa (7.32E-007 mm Hg)
Log Koa (Koawin est ): 13.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0307
Octanol/air (Koa) model: 6.68
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.526
Mackay model : 0.711
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 345.4756 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 353.0756 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.291 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.812 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.599998 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec [Trans-]
Half-Life = 29.681 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 24.197 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.619 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.229E+005 L/kg (MCI method)
Log Koc: 5.348 (MCI method)
Koc : 5.397E+004 L/kg (Kow method)
Log Koc: 4.732 (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 = 3.941 (BCF = 8731 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4362 days (HL = 2.73 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.836 (BCF = 685.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.145 (BAF = 1397)
log Kow used: 6.48 (estimated)
Volatilization from Water:
Henry LC: 2.71E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.707E+005 hours (1.545E+004 days)
Half-Life from Model Lake : 4.044E+006 hours (1.685E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.41 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.63 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 0.00547 0.297 1000
Water 5.61 900 1000
Soil 44.1 1.8e+003 1000
Sediment 50.3 8.1e+003 0
Persistence Time: 2.22e+003 hr