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CAS Number: 512-17-4
SMILES : CC(=CCOc1cc2c(cc1)C=CC(=O)O2)CCC3C4(CCC(C3(C)C)O4)C
CHEM :
MOL FOR: C24 H30 O4
MOL WT : 382.50
------------------------------ 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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.74E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-007 (Modified Grain method)
Subcooled liquid VP: 6.4E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.53E-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): 0.02342
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010586 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.86E-009 atm-m3/mole (4.93E-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: 2.093E-008 atm-m3/mole (2.121E-003 Pa-m3/mole)
VP: 9.74E-010 mm Hg (source: MPBPVP)
WS: 0.0234 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -6.702 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.822
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1563
Biowin2 (Non-Linear Model) : 0.0488
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0031 (months )
Biowin4 (Primary Survey Model) : 3.2853 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5073
Biowin6 (MITI Non-Linear Model): 0.1160
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6481
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): 8.53E-006 Pa (6.4E-008 mm Hg)
Log Koa (Koawin est ): 12.822
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.352
Octanol/air (Koa) model: 1.63
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.927
Mackay model : 0.966
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.6220 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.881 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Fraction sorbed to airborne particulates (phi):
0.946 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.713E+004 L/kg (MCI method)
Log Koc: 4.673 (MCI method)
Koc : 1.622E+004 L/kg (Kow method)
Log Koc: 4.210 (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 = 3.703 (BCF = 5051 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9961 days (HL = 9.91 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.456 (BCF = 2860)
Log BAF Arnot-Gobas method (upper trophic) = 4.218 (BAF = 1.651e+004)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 4.86E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.356E+005 hours (9817 days)
Half-Life from Model Lake : 2.57E+006 hours (1.071E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.60 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.83 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 0.00924 0.453 1000
Water 8.59 1.44e+003 1000
Soil 63.1 2.88e+003 1000
Sediment 28.3 1.3e+004 0
Persistence Time: 2.26e+003 hr