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: 110241-19-5
SMILES : CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
)O)C(=O)O
CHEM :
MOL FOR: C30 H42 O8
MOL WT : 530.66
------------------------------ 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) = 1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 675.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 294.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-017 (Modified Grain method)
Subcooled liquid VP: 1.12E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-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): 81.19
log Kow used: 1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 852.08 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 : 1.07E-024 atm-m3/mole (1.09E-019 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: 9.546E-022 atm-m3/mole (9.673E-017 Pa-m3/mole)
VP: 1.11E-019 mm Hg (source: MPBPVP)
WS: 81.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (KowWin est)
Log Kaw used: -22.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1660
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4005 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7411 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4718
Biowin6 (MITI Non-Linear Model): 0.0257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2357
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): 1.49E-014 Pa (1.12E-016 mm Hg)
Log Koa (Koawin est ): 23.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E+008
Octanol/air (Koa) model: 1.23E+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 = 162.2069 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.791 Hrs
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
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 : 1179 L/kg (MCI method)
Log Koc: 3.072 (MCI method)
Koc : 2.919 L/kg (Kow method)
Log Koc: 0.465 (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) = -1.4254 days (HL = 0.03755 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.339 (BCF = 2.181)
Log BAF Arnot-Gobas method (upper trophic) = 0.339 (BAF = 2.181)
log Kow used: 1.34 (estimated)
Volatilization from Water:
Henry LC: 1.07E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.26E+021 hours (5.252E+019 days)
Half-Life from Model Lake : 1.375E+022 hours (5.729E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 3.39e-008 1.49 1000
Water 4.91 4.32e+003 1000
Soil 94.6 8.64e+003 1000
Sediment 0.476 3.89e+004 0
Persistence Time: 7.52e+003 hr