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CAS Number: 17237-68-2
SMILES : CC(=CC=CC=C(C)C=CC(=O))C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C
CHEM :
MOL FOR: C27 H36 O3
MOL WT : 408.59
------------------------------ 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) = 7.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.48E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.97E-010 (Modified Grain method)
Subcooled liquid VP: 2.67E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.55E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00402
log Kow used: 7.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.77325 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ethers
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-010 atm-m3/mole (1.69E-005 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: 5.991E-010 atm-m3/mole (6.071E-005 Pa-m3/mole)
VP: 4.48E-012 mm Hg (source: MPBPVP)
WS: 0.00402 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.42 (KowWin est)
Log Kaw used: -8.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0972
Biowin2 (Non-Linear Model) : 0.0434
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8335 (months )
Biowin4 (Primary Survey Model) : 3.1143 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3959
Biowin6 (MITI Non-Linear Model): 0.0251
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6553
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): 3.56E-008 Pa (2.67E-010 mm Hg)
Log Koa (Koawin est ): 15.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 84.3
Octanol/air (Koa) model: 946
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 486.2927 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 488.4891 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 15.836 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 15.765 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.809000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 15.823000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 104.386 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 104.294 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.349E+004 L/kg (MCI method)
Log Koc: 4.130 (MCI method)
Koc : 1.986E+004 L/kg (Kow method)
Log Koc: 4.298 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.218E+013 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.855E+012 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 0.000 seconds [cis-isomer]
Ka Half-Life at pH 7: 0.000 seconds [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.917 (BCF = 8263 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3735 days (HL = 236.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.684 (BCF = 4834)
Log BAF Arnot-Gobas method (upper trophic) = 6.831 (BAF = 6.772e+006)
log Kow used: 7.42 (estimated)
Volatilization from Water:
Henry LC: 1.67E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.087E+006 hours (2.953E+005 days)
Half-Life from Model Lake : 7.731E+007 hours (3.221E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 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 0.011 0.405 1000
Water 12.8 1.44e+003 1000
Soil 81.4 2.88e+003 1000
Sediment 5.77 1.3e+004 0
Persistence Time: 1.73e+003 hr