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CAS Number: 130209-76-6
SMILES : CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(CCc2ccccc2)O)O)O
CHEM :
MOL FOR: C26 H38 O5
MOL WT : 430.59
------------------------------ 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) = 5.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 551.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.43E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3.24E-013 (Modified Grain method)
Subcooled liquid VP: 3.91E-013 mm Hg (25 deg C, Mod-Grain method)
: 5.21E-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): 0.04306
log Kow used: 5.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6537 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 : 2.92E-011 atm-m3/mole (2.96E-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: 3.197E-014 atm-m3/mole (3.240E-009 Pa-m3/mole)
VP: 2.43E-015 mm Hg (source: MPBPVP)
WS: 0.0431 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.46 (KowWin est)
Log Kaw used: -8.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3757
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8149 (weeks )
Biowin4 (Primary Survey Model) : 3.7802 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4845
Biowin6 (MITI Non-Linear Model): 0.1043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4083
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): 5.21E-011 Pa (3.91E-013 mm Hg)
Log Koa (Koawin est ): 14.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.75E+004
Octanol/air (Koa) model: 59.3
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 = 154.7262 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 169.9262 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.830 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 2.601E+004 L/kg (MCI method)
Log Koc: 4.415 (MCI method)
Koc : 1139 L/kg (Kow method)
Log Koc: 3.057 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.013 (BCF = 1030 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9957 days (HL = 0.101 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.618 (BCF = 41.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.618 (BAF = 41.49)
log Kow used: 5.46 (estimated)
Volatilization from Water:
Henry LC: 2.92E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.161E+007 hours (1.734E+006 days)
Half-Life from Model Lake : 4.539E+008 hours (1.891E+007 days)
Removal In Wastewater Treatment:
Total removal: 87.76 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.01 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 0.0552 0.646 1000
Water 19.9 360 1000
Soil 65.4 720 1000
Sediment 14.7 3.24e+003 0
Persistence Time: 542 hr