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: 85206-97-9
SMILES : CC(=CC(CC1(C(O1)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)O)C)C)O)C
CHEM :
MOL FOR: C30 H48 O5
MOL WT : 488.71
------------------------------ 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) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 575.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.38E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-013 (Modified Grain method)
Subcooled liquid VP: 2.21E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-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): 0.005742
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.059075 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.38E-011 atm-m3/mole (2.41E-006 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: 9.385E-014 atm-m3/mole (9.509E-009 Pa-m3/mole)
VP: 8.38E-016 mm Hg (source: MPBPVP)
WS: 0.00574 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -9.012 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2605
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5101 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8536 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4916
Biowin6 (MITI Non-Linear Model): 0.0293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1882
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): 2.95E-011 Pa (2.21E-013 mm Hg)
Log Koa (Koawin est ): 15.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+005
Octanol/air (Koa) model: 283
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 = 132.9740 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.965 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 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 : 1.729E+004 L/kg (MCI method)
Log Koc: 4.238 (MCI method)
Koc : 1961 L/kg (Kow method)
Log Koc: 3.292 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 4.318E-001 L/mol-sec
Ka Half-Life at pH 7: 185.799 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.660 (BCF = 4570 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0140 days (HL = 1.033 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.545 (BCF = 350.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.571 (BAF = 372.7)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 2.38E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.438E+007 hours (2.266E+006 days)
Half-Life from Model Lake : 5.933E+008 hours (2.472E+007 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 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 0.0045 0.48 1000
Water 5.46 4.32e+003 1000
Soil 83.9 8.64e+003 1000
Sediment 10.7 3.89e+004 0
Persistence Time: 5e+003 hr