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: 128701-01-9
SMILES : COc1c(ccc(c1)CCC(=O)C=CCCc2ccc(cc2)O)O
CHEM :
MOL FOR: C20 H22 O4
MOL WT : 326.40
------------------------------ 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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.76E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.68E-009 (Modified Grain method)
Subcooled liquid VP: 3.96E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.28E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.63
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7901 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-016 atm-m3/mole (3.05E-011 Pa-m3/mole)
Group Method: 1.73E-016 atm-m3/mole (1.75E-011 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: 2.327E-012 atm-m3/mole (2.358E-007 Pa-m3/mole)
VP: 5.76E-011 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -13.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0719
Biowin2 (Non-Linear Model) : 0.9585
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3603 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3740 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2403
Biowin6 (MITI Non-Linear Model): 0.0965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3026
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): 5.28E-007 Pa (3.96E-009 mm Hg)
Log Koa (Koawin est ): 17.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68
Octanol/air (Koa) model: 2.4E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.0604 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 142.9004 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.315E+004 L/kg (MCI method)
Log Koc: 4.635 (MCI method)
Koc : 5849 L/kg (Kow method)
Log Koc: 3.767 (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 = 2.361 (BCF = 229.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1306 days (HL = 0.07403 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.498 (BCF = 31.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.498 (BAF = 31.47)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 1.73E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.114E+012 hours (2.548E+011 days)
Half-Life from Model Lake : 6.67E+013 hours (2.779E+012 days)
Removal In Wastewater Treatment:
Total removal: 33.85 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.50 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 3.09e-007 1.82 1000
Water 8.02 900 1000
Soil 72.7 1.8e+003 1000
Sediment 19.3 8.1e+003 0
Persistence Time: 2.26e+003 hr