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CAS Number: 60297-83-8
SMILES : CC=Cc1cc2c(c(c1)OC)OC(C2C)c3cc(c(c(c3)OC)OC)OC
CHEM :
MOL FOR: C22 H26 O5
MOL WT : 370.45
------------------------------ 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) = 5.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.87E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-006 (Modified Grain method)
Subcooled liquid VP: 4.43E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.91E-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): 0.09976
log Kow used: 5.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0026968 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-010 atm-m3/mole (1.66E-005 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: 4.823E-008 atm-m3/mole (4.886E-003 Pa-m3/mole)
VP: 9.87E-009 mm Hg (source: MPBPVP)
WS: 0.0998 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.47 (KowWin est)
Log Kaw used: -8.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.644
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2854
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0151 (months )
Biowin4 (Primary Survey Model) : 3.6303 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6144
Biowin6 (MITI Non-Linear Model): 0.4070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6717
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): 5.91E-005 Pa (4.43E-007 mm Hg)
Log Koa (Koawin est ): 13.644
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0508
Octanol/air (Koa) model: 10.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.647
Mackay model : 0.802
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 270.8646 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 278.4646 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.432 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.656 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.725 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.135E+006 L/kg (MCI method)
Log Koc: 6.055 (MCI method)
Koc : 1.155E+004 L/kg (Kow method)
Log Koc: 4.063 (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 = 3.274 (BCF = 1880 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4744 days (HL = 2.981 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.046 (BCF = 1112)
Log BAF Arnot-Gobas method (upper trophic) = 3.099 (BAF = 1255)
log Kow used: 5.47 (estimated)
Volatilization from Water:
Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.871E+006 hours (2.863E+005 days)
Half-Life from Model Lake : 7.496E+007 hours (3.123E+006 days)
Removal In Wastewater Treatment:
Total removal: 87.89 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.15 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 0.00114 0.767 1000
Water 1.64 1.44e+003 1000
Soil 43.3 2.88e+003 1000
Sediment 55.1 1.3e+004 0
Persistence Time: 5.57e+003 hr