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: 112899-62-4
SMILES : CCCC=C1C2=C(C3C(CC2)C45C3(CCC=C4)C(=CCCC)OC5(=O))C(=O)O1
CHEM :
MOL FOR: C24 H28 O4
MOL WT : 380.49
------------------------------ 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) = 4.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.05E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.4E-009 (Modified Grain method)
Subcooled liquid VP: 5.66E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.55E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.058
log Kow used: 4.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0054769 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-005 atm-m3/mole (3.50E+000 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: 1.916E-011 atm-m3/mole (1.942E-006 Pa-m3/mole)
VP: 4.05E-011 mm Hg (source: MPBPVP)
WS: 1.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.19 (KowWin est)
Log Kaw used: -2.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.041
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7638
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8112 (weeks )
Biowin4 (Primary Survey Model) : 3.9880 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7299
Biowin6 (MITI Non-Linear Model): 0.4476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8746
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.55E-007 Pa (5.66E-009 mm Hg)
Log Koa (Koawin est ): 7.041
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98
Octanol/air (Koa) model: 2.7E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.000216
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 253.0916 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.507 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 224.721237 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.343 Min
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.000216 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.266E+005 L/kg (MCI method)
Log Koc: 5.103 (MCI method)
Koc : 1293 L/kg (Kow method)
Log Koc: 3.112 (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 = 2.434 (BCF = 271.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3703 days (HL = 0.4263 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.212 (BCF = 163.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.213 (BAF = 163.1)
log Kow used: 4.19 (estimated)
Volatilization from Water:
Henry LC: 3.45E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.09 hours (1.462 days)
Half-Life from Model Lake : 546.4 hours (22.77 days)
Removal In Wastewater Treatment:
Total removal: 40.26 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 38.77 percent
Total to Air: 1.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00795 0.109 1000
Water 12.1 360 1000
Soil 49.6 720 1000
Sediment 38.2 3.24e+003 0
Persistence Time: 701 hr