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CAS Number: 85985-61-1
SMILES : O(K)C(=O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC
5
CHEM :
MOL FOR: C30 H45 O4 K1
MOL WT : 508.79
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 753.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 331.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.59E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 7.46E-020 (Modified Grain method)
Subcooled liquid VP: 1.65E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.19E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.703
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.062902 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 7.957E-023 atm-m3/mole (8.063E-018 Pa-m3/mole)
VP: 5.59E-022 mm Hg (source: MPBPVP)
WS: 4.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3419
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3884 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7408 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4139
Biowin6 (MITI Non-Linear Model): 0.0194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7945
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): 2.2E-016 Pa (1.65E-018 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E+010
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.2574 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.154 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.315E+004 L/kg (MCI method)
Log Koc: 4.635 (MCI method)
Koc : 44.57 L/kg (Kow method)
Log Koc: 1.649 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4878 days (HL = 30.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.553 (BCF = 3570)
Log BAF Arnot-Gobas method (upper trophic) = 5.666 (BAF = 4.635e+005)
log Kow used: 6.90 (estimated)
Volatilization from Water:
Henry LC: 7.96E-023 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.66E+019 hours (6.915E+017 days)
Half-Life from Model Lake : 1.811E+020 hours (7.544E+018 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 0.00017 2.11 1000
Water 2.88 4.32e+003 1000
Soil 82.4 8.64e+003 1000
Sediment 14.7 3.89e+004 0
Persistence Time: 9.47e+003 hr