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CAS Number: 17676-33-4
SMILES : C12(C)C3CCC4(C)C5C(C)C6(OC5CC4C3CC=C1CC(O)CC2O)OCC(=C)CC6
CHEM :
MOL FOR: C27 H40 O4
MOL WT : 428.62
------------------------------ 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) = 5.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.55E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.73E-011 (Modified Grain method)
Subcooled liquid VP: 3.8E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.07E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07339
log Kow used: 5.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.672 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.13E-011 atm-m3/mole (5.20E-006 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: 2.728E-012 atm-m3/mole (2.764E-007 Pa-m3/mole)
VP: 3.55E-013 mm Hg (source: MPBPVP)
WS: 0.0734 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.20 (KowWin est)
Log Kaw used: -8.678 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3856
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9182 (months )
Biowin4 (Primary Survey Model) : 3.0084 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2620
Biowin6 (MITI Non-Linear Model): 0.0036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6394
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): 5.07E-009 Pa (3.8E-011 mm Hg)
Log Koa (Koawin est ): 13.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 592
Octanol/air (Koa) model: 18.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.6230 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.637 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7544 L/kg (MCI method)
Log Koc: 3.878 (MCI method)
Koc : 627 L/kg (Kow method)
Log Koc: 2.797 (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 = 3.099 (BCF = 1256 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0546 days (HL = 113.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.944 (BCF = 8784)
Log BAF Arnot-Gobas method (upper trophic) = 4.984 (BAF = 9.645e+004)
log Kow used: 5.20 (estimated)
Volatilization from Water:
Henry LC: 5.13E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.363E+007 hours (9.845E+005 days)
Half-Life from Model Lake : 2.578E+008 hours (1.074E+007 days)
Removal In Wastewater Treatment:
Total removal: 83.11 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.40 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 0.0235 0.911 1000
Water 12.5 1.44e+003 1000
Soil 80.5 2.88e+003 1000
Sediment 7.04 1.3e+004 0
Persistence Time: 1.77e+003 hr