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:
SMILES : CC(CCC=C(C)C)C=CC(C(=CCCC1(C(C(=C(C)C(=O))CCC1(C)O)CCCO)C)C)O
CHEM :
MOL FOR: C30 H50 O4
MOL WT : 474.73
------------------------------ 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) = 8.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 572.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4E-014 (Modified Grain method)
Subcooled liquid VP: 7.54E-014 mm Hg (25 deg C, Mod-Grain method)
: 1E-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): 6.873e-005
log Kow used: 8.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.32276 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-009 atm-m3/mole (2.56E-004 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: 2.727E-012 atm-m3/mole (2.763E-007 Pa-m3/mole)
VP: 3E-016 mm Hg (source: MPBPVP)
WS: 6.87E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.41 (KowWin est)
Log Kaw used: -6.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.395
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7558
Biowin2 (Non-Linear Model) : 0.9035
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0681 (months )
Biowin4 (Primary Survey Model) : 3.3115 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4928
Biowin6 (MITI Non-Linear Model): 0.0972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6457
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): 1.01E-011 Pa (7.54E-014 mm Hg)
Log Koa (Koawin est ): 15.395
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E+005
Octanol/air (Koa) model: 610
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 = 315.8896 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 323.4896 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.379 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.806 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 106.689499 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 113.689499 E-17 cm3/molecule-sec [Trans-]
Half-Life = 15.468 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 14.515 Min (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 : 4.393E+004 L/kg (MCI method)
Log Koc: 4.643 (MCI method)
Koc : 3.348E+004 L/kg (Kow method)
Log Koc: 4.525 (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 = 2.838 (BCF = 689.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4589 days (HL = 28.76 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.300 (BCF = 199.6)
Log BAF Arnot-Gobas method (upper trophic) = 5.093 (BAF = 1.237e+005)
log Kow used: 8.41 (estimated)
Volatilization from Water:
Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.042E+005 hours (2.101E+004 days)
Half-Life from Model Lake : 5.501E+006 hours (2.292E+005 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 0.00557 0.196 1000
Water 13.3 1.44e+003 1000
Soil 83.3 2.88e+003 1000
Sediment 3.34 1.3e+004 0
Persistence Time: 1.67e+003 hr