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CAS Number: 95975-55-6
SMILES : CC(=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC
CHEM :
MOL FOR: C22 H30 O3
MOL WT : 342.48
------------------------------ 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) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 431.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.57E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-005 (Modified Grain method)
Subcooled liquid VP: 3.61E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000481 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.75
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.132 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E-009 atm-m3/mole (3.38E-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: 3.136E-009 atm-m3/mole (3.178E-004 Pa-m3/mole)
VP: 9.57E-008 mm Hg (source: MPBPVP)
WS: 13.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -6.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1171
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9645 (months )
Biowin4 (Primary Survey Model) : 2.9926 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2487
Biowin6 (MITI Non-Linear Model): 0.0258
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9870
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): 0.000481 Pa (3.61E-006 mm Hg)
Log Koa (Koawin est ): 10.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00623
Octanol/air (Koa) model: 0.0026
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.184
Mackay model : 0.333
Octanol/air (Koa) model: 0.172
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 234.0376 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.548 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec
Half-Life = 0.168 Days (at 7E11 mol/cm3)
Half-Life = 4.030 Hrs
Fraction sorbed to airborne particulates (phi):
0.258 (Junge-Pankow, Mackay avg)
0.172 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4226 L/kg (MCI method)
Log Koc: 3.626 (MCI method)
Koc : 941 L/kg (Kow method)
Log Koc: 2.974 (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 = 1.752 (BCF = 56.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2295 days (HL = 1.696 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.102 (BCF = 126.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.102 (BAF = 126.5)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 3.34E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.244E+005 hours (1.352E+004 days)
Half-Life from Model Lake : 3.539E+006 hours (1.475E+005 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 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 0.862 1000
Water 10.7 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 3.31 1.3e+004 0
Persistence Time: 2.19e+003 hr