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CAS Number: 243447-92-9
SMILES : CC(=O)OC1C2CC(CC2C3(CC34C1(COC4OC)O)C)(C)C
CHEM :
MOL FOR: C18 H28 O5
MOL WT : 324.42
------------------------------ 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) = 1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 369.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.66E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.15E-005 (Modified Grain method)
Subcooled liquid VP: 1.44E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000191 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 990.9
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 244.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.33E-013 atm-m3/mole (8.44E-008 Pa-m3/mole)
Group Method: 1.09E-014 atm-m3/mole (1.11E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.731E-011 atm-m3/mole (3.780E-006 Pa-m3/mole)
VP: 8.66E-008 mm Hg (source: MPBPVP)
WS: 991 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -10.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.178
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6632
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7566 (months )
Biowin4 (Primary Survey Model) : 2.9754 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4949
Biowin6 (MITI Non-Linear Model): 0.0768
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5636
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): 0.000192 Pa (1.44E-006 mm Hg)
Log Koa (Koawin est ): 12.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0156
Octanol/air (Koa) model: 0.37
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.361
Mackay model : 0.556
Octanol/air (Koa) model: 0.967
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.9251 E-12 cm3/molecule-sec
Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.061 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.458 (Junge-Pankow, Mackay avg)
0.967 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.38 L/kg (MCI method)
Log Koc: 1.774 (MCI method)
Koc : 16.32 L/kg (Kow method)
Log Koc: 1.213 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.794 (BCF = 6.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3208 days (HL = 0.04778 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.596 (BCF = 3.948)
Log BAF Arnot-Gobas method (upper trophic) = 0.596 (BAF = 3.948)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 8.33E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.266E+009 hours (5.275E+007 days)
Half-Life from Model Lake : 1.381E+010 hours (5.754E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 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 9.25e-006 6.12 1000
Water 19.9 1.44e+003 1000
Soil 80 2.88e+003 1000
Sediment 0.097 1.3e+004 0
Persistence Time: 2.05e+003 hr