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CAS Number: 856414-54-5
SMILES : Cc1c2c(cc(c1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)C(C(C=C(C)C)O)O
CHEM :
MOL FOR: C27 H40 O4
MOL WT : 428.62
------------------------------ 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) = 8.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 543.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92E-012 (Modified Grain method)
Subcooled liquid VP: 2.48E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.31E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0008333
log Kow used: 8.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35368 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.37E-012 atm-m3/mole (4.43E-007 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: 9.746E-012 atm-m3/mole (9.875E-007 Pa-m3/mole)
VP: 1.44E-014 mm Hg (source: MPBPVP)
WS: 0.000833 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.16 (KowWin est)
Log Kaw used: -9.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.908
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0341
Biowin2 (Non-Linear Model) : 0.8514
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2084 (months )
Biowin4 (Primary Survey Model) : 3.3146 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2252
Biowin6 (MITI Non-Linear Model): 0.0366
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6245
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): 3.31E-010 Pa (2.48E-012 mm Hg)
Log Koa (Koawin est ): 17.908
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E+003
Octanol/air (Koa) model: 1.99E+005
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 = 478.6244 E-12 cm3/molecule-sec
Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.090 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
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 : 5.61E+004 L/kg (MCI method)
Log Koc: 4.749 (MCI method)
Koc : 6.895E+004 L/kg (Kow method)
Log Koc: 4.839 (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 = 3.301 (BCF = 2000 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7751 days (HL = 5.957 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.895 (BCF = 78.56)
Log BAF Arnot-Gobas method (upper trophic) = 3.590 (BAF = 3887)
log Kow used: 8.16 (estimated)
Volatilization from Water:
Henry LC: 4.37E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.774E+008 hours (1.156E+007 days)
Half-Life from Model Lake : 3.026E+009 hours (1.261E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0042 0.153 1000
Water 12.7 1.44e+003 1000
Soil 80.5 2.88e+003 1000
Sediment 6.82 1.3e+004 0
Persistence Time: 1.73e+003 hr