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CAS Number: 81760-47-6
SMILES : O=C(OCC5(O)CC34C(C2(C=Cc1occc1C2CC3)C)CCC5C4)C
CHEM :
MOL FOR: C22 H28 O4
MOL WT : 356.47
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 422.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-007 (Modified Grain method)
Subcooled liquid VP: 4.12E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.5E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.397
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57984 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-010 atm-m3/mole (4.76E-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: 3.727E-010 atm-m3/mole (3.776E-005 Pa-m3/mole)
VP: 1.11E-009 mm Hg (source: MPBPVP)
WS: 1.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -7.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.536
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2549
Biowin2 (Non-Linear Model) : 0.0714
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8404 (months )
Biowin4 (Primary Survey Model) : 3.0336 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4108
Biowin6 (MITI Non-Linear Model): 0.1264
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1884
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): 5.49E-006 Pa (4.12E-008 mm Hg)
Log Koa (Koawin est ): 12.536
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.546
Octanol/air (Koa) model: 0.843
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.952
Mackay model : 0.978
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 175.7965 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.730 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.965 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.691E+004 L/kg (MCI method)
Log Koc: 4.430 (MCI method)
Koc : 1301 L/kg (Kow method)
Log Koc: 3.114 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec
Kb Half-Life at pH 8: 200.716 days
Kb Half-Life at pH 7: 5.495 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.848 (BCF = 705.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5567 days (HL = 0.2775 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.063 (BCF = 115.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.063 (BAF = 115.5)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 4.7E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.352E+006 hours (9.8E+004 days)
Half-Life from Model Lake : 2.566E+007 hours (1.069E+006 days)
Removal In Wastewater Treatment:
Total removal: 71.19 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.56 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 0.0184 1.31 1000
Water 8.83 1.44e+003 1000
Soil 73.2 2.88e+003 1000
Sediment 18 1.3e+004 0
Persistence Time: 2.39e+003 hr