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CAS Number: 75539-63-8
SMILES : CC(=CC(CC=Cc1ccc(cc1)OC)C2C(O2)(C)C)C=C
CHEM :
MOL FOR: C20 H26 O2
MOL WT : 298.43
------------------------------ 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) = 6.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.21E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00109 (Modified Grain method)
Subcooled liquid VP: 6.01E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00802 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0449
log Kow used: 6.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10348 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.37E-006 atm-m3/mole (3.42E-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: 7.180E-005 atm-m3/mole (7.275E+000 Pa-m3/mole)
VP: 8.21E-006 mm Hg (source: MPBPVP)
WS: 0.0449 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.38 (KowWin est)
Log Kaw used: -3.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.241
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2061
Biowin2 (Non-Linear Model) : 0.0158
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2608 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3311 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1715
Biowin6 (MITI Non-Linear Model): 0.0280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8189
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): 0.00801 Pa (6.01E-005 mm Hg)
Log Koa (Koawin est ): 10.241
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000374
Octanol/air (Koa) model: 0.00428
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0133
Mackay model : 0.0291
Octanol/air (Koa) model: 0.255
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 225.6375 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 233.2375 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.550 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 24.825001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 31.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.108 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.869 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0212 (Junge-Pankow, Mackay avg)
0.255 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.168E+004 L/kg (MCI method)
Log Koc: 4.501 (MCI method)
Koc : 2.627E+004 L/kg (Kow method)
Log Koc: 4.419 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.040E+000 L/mol-sec
Ka Half-Life at pH 7: 77.151 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.875 (BCF = 7492 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3234 days (HL = 21.06 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.661 (BCF = 4585)
Log BAF Arnot-Gobas method (upper trophic) = 5.105 (BAF = 1.275e+005)
log Kow used: 6.38 (estimated)
Volatilization from Water:
Henry LC: 3.37E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 301.9 hours (12.58 days)
Half-Life from Model Lake : 3438 hours (143.3 days)
Removal In Wastewater Treatment:
Total removal: 93.24 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.47 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 0.0207 0.561 1000
Water 13 900 1000
Soil 66.1 1.8e+003 1000
Sediment 20.9 8.1e+003 0
Persistence Time: 1.31e+003 hr