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CAS Num: 000560-88-3
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)c(c(O)ccc3)c3
CHEM :
MOL FOR: C17 H22 O3
MOL WT : 274.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 361.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.81E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00241 (Modified Grain method)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4153
log Kow used: 6.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0907 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-005 atm-m3/mole (1.15E+000 Pa-m3/mole)
Group Method: 1.81E-009 atm-m3/mole (1.84E-004 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: 1.573E-005 atm-m3/mole (1.594E+000 Pa-m3/mole)
VP: 1.81E-005 mm Hg (source: MPBPVP)
WS: 0.415 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.09 (KowWin est)
Log Kaw used: -3.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5391
Biowin2 (Non-Linear Model) : 0.6580
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3652 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4137 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5573
Biowin6 (MITI Non-Linear Model): 0.3379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4814
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): 0.00241 Pa (1.81E-005 mm Hg)
Log Koa (Koawin est ): 9.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00124
Octanol/air (Koa) model: 0.000653
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.043
Mackay model : 0.0905
Octanol/air (Koa) model: 0.0497
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2199 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.358 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0667 (Junge-Pankow, Mackay avg)
0.0497 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.218E+004 L/kg (MCI method)
Log Koc: 4.086 (MCI method)
Koc : 2.483E+004 L/kg (Kow method)
Log Koc: 4.395 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec
Kb Half-Life at pH 8: 268.895 days
Kb Half-Life at pH 7: 7.362 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.683 (BCF = 4825 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1349 days (HL = 1.364 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.656 (BCF = 453.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.704 (BAF = 506)
log Kow used: 6.09 (estimated)
Volatilization from Water:
Henry LC: 1.13E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 87.51 hours (3.646 days)
Half-Life from Model Lake : 1094 hours (45.57 days)
Removal In Wastewater Treatment:
Total removal: 92.50 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.72 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.266 6.72 1000
Water 14.9 900 1000
Soil 74.8 1.8e+003 1000
Sediment 9.95 8.1e+003 0
Persistence Time: 1.16e+003 hr