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CAS Number: 168075-11-4
SMILES : CCCCCCCCCCC=CCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2(=O))C)O)O)O
CHEM :
MOL FOR: C37 H66 O6
MOL WT : 606.94
------------------------------ 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) = 9.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 722.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 316.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.71E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.62E-020 (Modified Grain method)
Subcooled liquid VP: 5.16E-019 mm Hg (25 deg C, Mod-Grain method)
: 6.88E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.119e-007
log Kow used: 9.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6747e-006 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 : 1.37E-011 atm-m3/mole (1.39E-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: 3.040E-016 atm-m3/mole (3.080E-011 Pa-m3/mole)
VP: 2.71E-022 mm Hg (source: MPBPVP)
WS: 7.12E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.73 (KowWin est)
Log Kaw used: -9.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.982
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8700
Biowin2 (Non-Linear Model) : 0.5591
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7677 (weeks )
Biowin4 (Primary Survey Model) : 3.8487 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7664
Biowin6 (MITI Non-Linear Model): 0.4291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4041
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.88E-017 Pa (5.16E-019 mm Hg)
Log Koa (Koawin est ): 18.982
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.36E+010
Octanol/air (Koa) model: 2.36E+006
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 = 175.1294 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 182.7294 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.733 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 4.911E+006 L/kg (MCI method)
Log Koc: 6.691 (MCI method)
Koc : 2.128E+005 L/kg (Kow method)
Log Koc: 5.328 (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 = 2.190 (BCF = 155.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0623 days (HL = 0.8664 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.084 (BCF = 1.214)
Log BAF Arnot-Gobas method (upper trophic) = 0.238 (BAF = 1.73)
log Kow used: 9.73 (estimated)
Volatilization from Water:
Henry LC: 1.37E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.053E+008 hours (4.387E+006 days)
Half-Life from Model Lake : 1.149E+009 hours (4.786E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0621 0.702 1000
Water 21 360 1000
Soil 68 720 1000
Sediment 11 3.24e+003 0
Persistence Time: 523 hr