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CAS Number: 143615-75-2
SMILES : CCCCCC(CC(CCc1cc(c(cc1)O)OC)OC(=O)C)OC(=O)C
CHEM :
MOL FOR: C21 H32 O6
MOL WT : 380.49
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-006 (Modified Grain method)
Subcooled liquid VP: 2.98E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.97E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1356
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2826 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-012 atm-m3/mole (2.69E-007 Pa-m3/mole)
Group Method: 5.35E-012 atm-m3/mole (5.42E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.867E-008 atm-m3/mole (6.958E-003 Pa-m3/mole)
VP: 1.86E-008 mm Hg (source: MPBPVP)
WS: 0.136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -9.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.204
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3256
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8605 (weeks )
Biowin4 (Primary Survey Model) : 4.0741 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6929
Biowin6 (MITI Non-Linear Model): 0.7183
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2187
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): 3.97E-005 Pa (2.98E-007 mm Hg)
Log Koa (Koawin est ): 15.204
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0755
Octanol/air (Koa) model: 393
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.732
Mackay model : 0.858
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.7619 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.261 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.795 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8487 L/kg (MCI method)
Log Koc: 3.929 (MCI method)
Koc : 8224 L/kg (Kow method)
Log Koc: 3.915 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.138E-002 L/mol-sec
Kb Half-Life at pH 8: 130.693 days
Kb Half-Life at pH 7: 3.578 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.749 (BCF = 56.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9756 days (HL = 0.01058 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.090 (BCF = 12.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.090 (BAF = 12.32)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 5.35E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.135E+008 hours (8.894E+006 days)
Half-Life from Model Lake : 2.329E+009 hours (9.703E+007 days)
Removal In Wastewater Treatment:
Total removal: 83.98 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.26 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 0.00038 4.52 1000
Water 15.2 360 1000
Soil 81 720 1000
Sediment 3.84 3.24e+003 0
Persistence Time: 811 hr