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CAS Number: 98569-64-3
SMILES : CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)CO
CHEM :
MOL FOR: C28 H42 O5
MOL WT : 458.64
------------------------------ 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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 604.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.06E-015 (Modified Grain method)
Subcooled liquid VP: 5.99E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.99E-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): 0.5915
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.248 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-010 atm-m3/mole (1.17E-005 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: 1.581E-017 atm-m3/mole (1.602E-012 Pa-m3/mole)
VP: 1.55E-017 mm Hg (source: MPBPVP)
WS: 0.592 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -8.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8117
Biowin2 (Non-Linear Model) : 0.6183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3815 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4965 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5616
Biowin6 (MITI Non-Linear Model): 0.0458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4779
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): 7.99E-013 Pa (5.99E-015 mm Hg)
Log Koa (Koawin est ): 12.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E+006
Octanol/air (Koa) model: 0.435
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.972
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.2385 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.716 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 29.759 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.972 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.347E+004 L/kg (MCI method)
Log Koc: 4.803 (MCI method)
Koc : 160.3 L/kg (Kow method)
Log Koc: 2.205 (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 = 2.253 (BCF = 178.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4176 days (HL = 0.3823 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.136 (BCF = 136.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.136 (BAF = 136.8)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 1.15E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.09E+007 hours (4.543E+005 days)
Half-Life from Model Lake : 1.189E+008 hours (4.956E+006 days)
Removal In Wastewater Treatment:
Total removal: 26.55 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.26 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 0.011 0.368 1000
Water 9.94 900 1000
Soil 55.7 1.8e+003 1000
Sediment 34.3 8.1e+003 0
Persistence Time: 1.57e+003 hr