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: 6199-67-3
SMILES : CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)
C)O)C)C)C)O)O
CHEM :
MOL FOR: C32 H46 O8
MOL WT : 558.72
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 654.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 284.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.1E-017 (Modified Grain method)
Subcooled liquid VP: 1.19E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.376
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2634 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Ketone alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.91E-013 atm-m3/mole (5.99E-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: 3.070E-019 atm-m3/mole (3.110E-014 Pa-m3/mole)
VP: 1.57E-019 mm Hg (source: MPBPVP)
WS: 0.376 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -10.617 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1099
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0845 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5422 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6383
Biowin6 (MITI Non-Linear Model): 0.0242
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1271
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): 1.59E-014 Pa (1.19E-016 mm Hg)
Log Koa (Koawin est ): 14.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E+008
Octanol/air (Koa) model: 25.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 189.2249 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 196.0649 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.655 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.481250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 6741 L/kg (MCI method)
Log Koc: 3.829 (MCI method)
Koc : 203.4 L/kg (Kow method)
Log Koc: 2.308 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.908 (BCF = 80.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3270 days (HL = 0.04709 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.277 (BCF = 18.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.277 (BAF = 18.94)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 5.91E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.342E+009 hours (9.757E+007 days)
Half-Life from Model Lake : 2.555E+010 hours (1.064E+009 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.00954 0.991 1000
Water 6.08 4.32e+003 1000
Soil 89.3 8.64e+003 1000
Sediment 4.58 3.89e+004 0
Persistence Time: 4.73e+003 hr