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CAS Number: 57459-42-4
SMILES : O=C1OCC4(C)CCCC13C(CCc2ccoc2)C(=C)CCC34
CHEM :
MOL FOR: C20 H26 O3
MOL WT : 314.43
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.47E-005 (Modified Grain method)
Subcooled liquid VP: 4.1E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000547 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.297
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.050835 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-005 atm-m3/mole (4.29E+000 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: 2.591E-007 atm-m3/mole (2.625E-002 Pa-m3/mole)
VP: 1.86E-007 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -2.761 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.071
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4588
Biowin2 (Non-Linear Model) : 0.4388
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1454 (months )
Biowin4 (Primary Survey Model) : 3.2476 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4301
Biowin6 (MITI Non-Linear Model): 0.1970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9104
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): 0.000547 Pa (4.1E-006 mm Hg)
Log Koa (Koawin est ): 8.071
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00549
Octanol/air (Koa) model: 2.89E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.165
Mackay model : 0.305
Octanol/air (Koa) model: 0.00231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.9498 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.755 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.235 (Junge-Pankow, Mackay avg)
0.00231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.172E+005 L/kg (MCI method)
Log Koc: 5.069 (MCI method)
Koc : 6261 L/kg (Kow method)
Log Koc: 3.797 (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 = 3.168 (BCF = 1473 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0689 days (HL = 0.8533 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.533 (BCF = 341.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.536 (BAF = 343.9)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 4.24E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.29 hours (1.096 days)
Half-Life from Model Lake : 435.5 hours (18.15 days)
Removal In Wastewater Treatment:
Total removal: 85.43 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.49 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0281 1.42 1000
Water 5.31 1.44e+003 1000
Soil 52.7 2.88e+003 1000
Sediment 41.9 1.3e+004 0
Persistence Time: 2.65e+003 hr