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CAS Number: 61281-38-7
SMILES : CC1Cc2cc(c(c(c2c3c(c(c(cc3CC1C)OC)OC)OC)OC)OC)OC
CHEM :
MOL FOR: C24 H32 O6
MOL WT : 416.52
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.94E-008 (Modified Grain method)
Subcooled liquid VP: 3.48E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.63E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00323
log Kow used: 5.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0004972 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.96E-011 atm-m3/mole (3.00E-006 Pa-m3/mole)
Group Method: 1.12E-004 atm-m3/mole (1.13E+001 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: 6.278E-008 atm-m3/mole (6.361E-003 Pa-m3/mole)
VP: 3.7E-010 mm Hg (source: MPBPVP)
WS: 0.00323 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.58 (KowWin est)
Log Kaw used: -8.917 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4501
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7803 (months )
Biowin4 (Primary Survey Model) : 3.5725 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5776
Biowin6 (MITI Non-Linear Model): 0.1578
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9121
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): 4.64E-006 Pa (3.48E-008 mm Hg)
Log Koa (Koawin est ): 14.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.647
Octanol/air (Koa) model: 77.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.959
Mackay model : 0.981
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 213.4799 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.97 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.921E+006 L/kg (MCI method)
Log Koc: 6.772 (MCI method)
Koc : 1.329E+004 L/kg (Kow method)
Log Koc: 4.123 (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 = 3.348 (BCF = 2227 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3869 days (HL = 2.437 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.960 (BCF = 912.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.007 (BAF = 1016)
log Kow used: 5.58 (estimated)
Volatilization from Water:
Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.75 hours
Half-Life from Model Lake : 310.2 hours (12.93 days)
Removal In Wastewater Treatment:
Total removal: 89.28 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.24 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0118 1.2 1000
Water 1.41 1.44e+003 1000
Soil 30.9 2.88e+003 1000
Sediment 67.7 1.3e+004 0
Persistence Time: 4.67e+003 hr