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: 77794-62-8
SMILES : CC(C)CC(=O)c1c(c(c2c(c1O)CC3CC(C=CC3(O2)C)C(C)C)C(=O))O
CHEM :
MOL FOR: C23 H30 O5
MOL WT : 386.49
------------------------------ 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) = 8.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.51E-010 (Modified Grain method)
Subcooled liquid VP: 4.32E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.76E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001721
log Kow used: 8.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.78897 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-010 atm-m3/mole (1.42E-005 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: 1.223E-009 atm-m3/mole (1.240E-004 Pa-m3/mole)
VP: 4.14E-012 mm Hg (source: MPBPVP)
WS: 0.00172 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.10 (KowWin est)
Log Kaw used: -8.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0893
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1126 (months )
Biowin4 (Primary Survey Model) : 3.3991 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4342
Biowin6 (MITI Non-Linear Model): 0.1072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4415
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): 5.76E-008 Pa (4.32E-010 mm Hg)
Log Koa (Koawin est ): 16.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 52.1
Octanol/air (Koa) model: 5.4E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 301.2864 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.561 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6533 L/kg (MCI method)
Log Koc: 3.815 (MCI method)
Koc : 5.773E+005 L/kg (Kow method)
Log Koc: 5.761 (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 = 3.002 (BCF = 1005 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1891 days (HL = 0.647 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.034 (BCF = 10.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.247 (BAF = 17.66)
log Kow used: 8.10 (estimated)
Volatilization from Water:
Henry LC: 1.4E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.222E+006 hours (3.426E+005 days)
Half-Life from Model Lake : 8.969E+007 hours (3.737E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0225 0.823 1000
Water 13.6 1.44e+003 1000
Soil 85.5 2.88e+003 1000
Sediment 0.92 1.3e+004 0
Persistence Time: 1.67e+003 hr