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: 1183-12-6
SMILES : O(C(C=C1)(C)C)c(c(CC=C(C)C)c(OC(C(C2(C)C)CC34)(C(O2)(C4(=O))CC=C(C(=O
))C)C5=C3)c6C5(=O))c1c6O
CHEM : 2-BUTENAL, 2-METHYL-4-[3A,4,5,7-TETRAHYDRO-8-HYDROXY-3,3,11,11-TETRAM
E
MOL FOR: C33 H36 O7
MOL WT : 544.65
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 659.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-014 (Modified Grain method)
Subcooled liquid VP: 1.15E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.53E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.854e-005
log Kow used: 8.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.024902 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.58E-018 atm-m3/mole (9.71E-013 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: 2.096E-012 atm-m3/mole (2.124E-007 Pa-m3/mole)
VP: 1.42E-016 mm Hg (source: MPBPVP)
WS: 4.85E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.74 (KowWin est)
Log Kaw used: -15.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.147
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1378
Biowin2 (Non-Linear Model) : 0.0578
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9811 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7160 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5375
Biowin6 (MITI Non-Linear Model): 0.0265
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0441
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): 1.53E-011 Pa (1.15E-013 mm Hg)
Log Koa (Koawin est ): 24.147
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E+005
Octanol/air (Koa) model: 3.44E+011
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 = 452.1455 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.032 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 47.420498 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.800 Min
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 : 1.421E+004 L/kg (MCI method)
Log Koc: 4.153 (MCI method)
Koc : 1.287E+006 L/kg (Kow method)
Log Koc: 6.109 (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 = 2.688 (BCF = 487.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7239 days (HL = 5.295 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.296 (BCF = 19.76)
Log BAF Arnot-Gobas method (upper trophic) = 2.960 (BAF = 912)
log Kow used: 8.74 (estimated)
Volatilization from Water:
Henry LC: 9.58E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.426E+014 hours (5.943E+012 days)
Half-Life from Model Lake : 1.556E+015 hours (6.483E+013 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.000239 0.287 1000
Water 4.14 4.32e+003 1000
Soil 95.6 8.64e+003 1000
Sediment 0.249 3.89e+004 0
Persistence Time: 7.66e+003 hr