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: 110241-23-1
SMILES : CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)
C)C)C(=O)O
CHEM :
MOL FOR: C30 H40 O8
MOL WT : 528.65
------------------------------ 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) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 689.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 4.14E-018 (Modified Grain method)
Subcooled liquid VP: 3.78E-017 mm Hg (25 deg C, Mod-Grain method)
: 5.04E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.903
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4997 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Ketone alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-021 atm-m3/mole (2.56E-016 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: 2.184E-021 atm-m3/mole (2.213E-016 Pa-m3/mole)
VP: 3.11E-020 mm Hg (source: MPBPVP)
WS: 9.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -18.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1776
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7771 (months )
Biowin4 (Primary Survey Model) : 3.0269 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5208
Biowin6 (MITI Non-Linear Model): 0.0232
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7087
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): 5.04E-015 Pa (3.78E-017 mm Hg)
Log Koa (Koawin est ): 21.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.95E+008
Octanol/air (Koa) model: 6.24E+008
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 = 226.0997 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.568 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
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 : 1353 L/kg (MCI method)
Log Koc: 3.131 (MCI method)
Koc : 11.55 L/kg (Kow method)
Log Koc: 1.063 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8588 days (HL = 0.1384 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.255 (BCF = 17.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.255 (BAF = 17.98)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 2.53E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.321E+017 hours (2.217E+016 days)
Half-Life from Model Lake : 5.805E+018 hours (2.419E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 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 0.000636 0.84 1000
Water 9.3 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 0.839 1.3e+004 0
Persistence Time: 2.78e+003 hr