This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 133301-13-0
SMILES : Cc1cc(cc(c1O)CC=C(C)CC(=O)CCCC(=O)C=C(C)C)OC
CHEM : (10E)-12-(2-hydroxy-5-methoxy-3-methylphenyl)-2,10-dimethyldodeca-2,1
0-diene-4,8-dione
MOL FOR: C22 H30 O4
MOL WT : 358.48
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 465.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.13E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.17E-008 (Modified Grain method)
Subcooled liquid VP: 3.17E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.23E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.254
log Kow used: 4.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7582 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-013 atm-m3/mole (1.36E-008 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: 2.306E-010 atm-m3/mole (2.336E-005 Pa-m3/mole)
VP: 6.13E-010 mm Hg (source: MPBPVP)
WS: 1.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.94 (KowWin est)
Log Kaw used: -11.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.198
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9476
Biowin2 (Non-Linear Model) : 0.7897
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2106 (months )
Biowin4 (Primary Survey Model) : 3.2658 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3545
Biowin6 (MITI Non-Linear Model): 0.1121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7348
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): 4.23E-006 Pa (3.17E-008 mm Hg)
Log Koa (Koawin est ): 16.198
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.71
Octanol/air (Koa) model: 3.87E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.962
Mackay model : 0.983
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 269.6568 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.559 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.973 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8662 L/kg (MCI method)
Log Koc: 3.938 (MCI method)
Koc : 1.869E+004 L/kg (Kow method)
Log Koc: 4.272 (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 v3.00):
Log BCF from regression-based method = 2.929 (BCF = 849.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5267 days (HL = 0.2974 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.092 (BCF = 123.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.092 (BAF = 123.6)
log Kow used: 4.94 (estimated)
Volatilization from Water:
Henry LC: 1.35E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.211E+009 hours (3.421E+008 days)
Half-Life from Model Lake : 8.958E+010 hours (3.732E+009 days)
Removal In Wastewater Treatment:
Total removal: 75.71 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 75.05 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 2.21e-005 0.347 1000
Water 8.03 1.44e+003 1000
Soil 86.7 2.88e+003 1000
Sediment 5.24 1.3e+004 0
Persistence Time: 3.01e+003 hr