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CAS Number: 856414-50-1
SMILES : Cc1c2c(cc(c1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)C=O
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) = 7.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 448.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.25E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.99E-007 (Modified Grain method)
Subcooled liquid VP: 8.75E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02532
log Kow used: 7.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60782 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-010 atm-m3/mole (2.86E-005 Pa-m3/mole)
Group Method: 2.34E-010 atm-m3/mole (2.37E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.004E-008 atm-m3/mole (4.057E-003 Pa-m3/mole)
VP: 2.25E-009 mm Hg (source: MPBPVP)
WS: 0.0253 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.04 (KowWin est)
Log Kaw used: -7.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0423
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1011 (months )
Biowin4 (Primary Survey Model) : 3.3766 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6649
Biowin6 (MITI Non-Linear Model): 0.5212
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2031
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): 1.17E-005 Pa (8.75E-008 mm Hg)
Log Koa (Koawin est ): 14.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.257
Octanol/air (Koa) model: 233
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 333.9930 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.058 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.350 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.928 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.424E+004 L/kg (MCI method)
Log Koc: 4.384 (MCI method)
Koc : 6.496E+004 L/kg (Kow method)
Log Koc: 4.813 (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 = 4.103 (BCF = 1.269e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8159 days (HL = 6.546 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.890 (BCF = 775.8)
Log BAF Arnot-Gobas method (upper trophic) = 4.119 (BAF = 1.316e+004)
log Kow used: 7.04 (estimated)
Volatilization from Water:
Henry LC: 2.34E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.63E+006 hours (1.929E+005 days)
Half-Life from Model Lake : 5.051E+007 hours (2.105E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.86 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 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 0.00528 0.344 1000
Water 9.85 1.44e+003 1000
Soil 78.3 2.88e+003 1000
Sediment 11.9 1.3e+004 0
Persistence Time: 2.22e+003 hr