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CAS Number: 62107-03-3
SMILES : CC12CCCC3(C1C(C(C45C2CC(C(C4)C(=C)C5)O)O)OC3(=O))C
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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.24E-009 (Modified Grain method)
Subcooled liquid VP: 1.01E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.35E-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): 1.552
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.96 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-010 atm-m3/mole (4.30E-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: 4.735E-012 atm-m3/mole (4.798E-007 Pa-m3/mole)
VP: 1.68E-011 mm Hg (source: MPBPVP)
WS: 1.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -7.761 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.101
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5291
Biowin2 (Non-Linear Model) : 0.3620
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2883 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3956 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7982
Biowin6 (MITI Non-Linear Model): 0.3359
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5188
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): 1.35E-007 Pa (1.01E-009 mm Hg)
Log Koa (Koawin est ): 12.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 22.3
Octanol/air (Koa) model: 0.31
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.6560 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.416 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
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 335.5 L/kg (MCI method)
Log Koc: 2.526 (MCI method)
Koc : 273.7 L/kg (Kow method)
Log Koc: 2.437 (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 = 2.531 (BCF = 339.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0169 days (HL = 1.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.565 (BCF = 367.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.566 (BAF = 367.9)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 4.24E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.518E+006 hours (1.049E+005 days)
Half-Life from Model Lake : 2.747E+007 hours (1.144E+006 days)
Removal In Wastewater Treatment:
Total removal: 47.43 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 46.97 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 0.0954 2.52 1000
Water 18.8 900 1000
Soil 80.8 1.8e+003 1000
Sediment 0.353 8.1e+003 0
Persistence Time: 1.09e+003 hr