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CAS Number: 1362-42-1
SMILES : CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1(=O))C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(
C)O
CHEM :
MOL FOR: C30 H40 O6
MOL WT : 496.65
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 634.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.7E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 6.26E-016 (Modified Grain method)
Subcooled liquid VP: 2.69E-015 mm Hg (25 deg C, Mod-Grain method)
: 3.59E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.121
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.40844 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 : 2.74E-012 atm-m3/mole (2.78E-007 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: 2.740E-018 atm-m3/mole (2.776E-013 Pa-m3/mole)
VP: 4.7E-018 mm Hg (source: MPBPVP)
WS: 1.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -9.951 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.261
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3077
Biowin2 (Non-Linear Model) : 0.2584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7457 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1288 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3494
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4200
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): 3.59E-013 Pa (2.69E-015 mm Hg)
Log Koa (Koawin est ): 13.261
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E+006
Octanol/air (Koa) model: 4.48
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 235.6486 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.545 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 127.393753 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.954 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.402E+004 L/kg (MCI method)
Log Koc: 4.147 (MCI method)
Koc : 63.37 L/kg (Kow method)
Log Koc: 1.802 (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 = 1.851 (BCF = 70.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6892 days (HL = 4.889 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.293 (BCF = 196.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.294 (BAF = 196.9)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 2.74E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.762E+008 hours (1.984E+007 days)
Half-Life from Model Lake : 5.195E+009 hours (2.165E+008 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 0.00176 0.18 1000
Water 5.66 4.32e+003 1000
Soil 85 8.64e+003 1000
Sediment 9.36 3.89e+004 0
Persistence Time: 4.87e+003 hr