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CAS Number: 75088-80-1
SMILES : CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C
CHEM :
MOL FOR: C25 H36 O5
MOL WT : 416.56
------------------------------ 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) = 6.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 561.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 241.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.95E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3.93E-013 (Modified Grain method)
Subcooled liquid VP: 6.45E-013 mm Hg (25 deg C, Mod-Grain method)
: 8.6E-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): 0.01023
log Kow used: 6.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.176 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.60E-011 atm-m3/mole (6.69E-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: 1.581E-013 atm-m3/mole (1.602E-008 Pa-m3/mole)
VP: 2.95E-015 mm Hg (source: MPBPVP)
WS: 0.0102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.29 (KowWin est)
Log Kaw used: -8.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.859
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5096
Biowin2 (Non-Linear Model) : 0.1488
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5421
Biowin6 (MITI Non-Linear Model): 0.0899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1146
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): 8.6E-011 Pa (6.45E-013 mm Hg)
Log Koa (Koawin est ): 14.859
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.49E+004
Octanol/air (Koa) model: 177
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 = 387.7484 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.861 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 141.453125 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 11.666 Min
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 : 1521 L/kg (MCI method)
Log Koc: 3.182 (MCI method)
Koc : 2662 L/kg (Kow method)
Log Koc: 3.425 (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 = 3.818 (BCF = 6584 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0803 days (HL = 0.8313 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.395 (BCF = 248.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.424 (BAF = 265.4)
log Kow used: 6.29 (estimated)
Volatilization from Water:
Henry LC: 6.6E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.811E+007 hours (7.544E+005 days)
Half-Life from Model Lake : 1.975E+008 hours (8.23E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.06 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.29 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 0.00675 0.15 1000
Water 18 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.4 8.1e+003 0
Persistence Time: 1.06e+003 hr