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CAS Number: 5880-42-2
SMILES : CC(C)C(=O)c1c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)O
CHEM :
MOL FOR: C20 H28 O4
MOL WT : 332.44
------------------------------ 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) = 7.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.49E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.66E-009 (Modified Grain method)
Subcooled liquid VP: 4.38E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.84E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01434
log Kow used: 7.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.679 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.91E-010 atm-m3/mole (3.96E-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: 1.980E-009 atm-m3/mole (2.006E-004 Pa-m3/mole)
VP: 6.49E-011 mm Hg (source: MPBPVP)
WS: 0.0143 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.40 (KowWin est)
Log Kaw used: -7.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0529
Biowin2 (Non-Linear Model) : 0.8475
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4615 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3279 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1137
Biowin6 (MITI Non-Linear Model): 0.0070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3475
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): 5.84E-007 Pa (4.38E-009 mm Hg)
Log Koa (Koawin est ): 15.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.14
Octanol/air (Koa) model: 385
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 379.1478 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.312 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.982E+004 L/kg (MCI method)
Log Koc: 4.953 (MCI method)
Koc : 5.181E+005 L/kg (Kow method)
Log Koc: 5.714 (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 = 3.342 (BCF = 2199 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9806 days (HL = 0.1046 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.895 (BCF = 7.859)
Log BAF Arnot-Gobas method (upper trophic) = 0.899 (BAF = 7.925)
log Kow used: 7.40 (estimated)
Volatilization from Water:
Henry LC: 3.91E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.73E+006 hours (1.138E+005 days)
Half-Life from Model Lake : 2.978E+007 hours (1.241E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 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 0.00723 0.217 1000
Water 11.7 900 1000
Soil 61.9 1.8e+003 1000
Sediment 26.3 8.1e+003 0
Persistence Time: 1.42e+003 hr