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CAS Number: 40893-04-7
SMILES : O=C(Oc(c(OC)ccc1)c1)C(c(cccc2)c2)CC
CHEM :
MOL FOR: C17 H18 O3
MOL WT : 270.33
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0015 (Modified Grain method)
Subcooled liquid VP: 7.68E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0102 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.968
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2709 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.46E-007 atm-m3/mole (5.53E-002 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: 1.013E-006 atm-m3/mole (1.026E-001 Pa-m3/mole)
VP: 1.13E-005 mm Hg (source: MPBPVP)
WS: 3.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -4.651 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1077
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6310 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7002 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5613
Biowin6 (MITI Non-Linear Model): 0.5750
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3307
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): 0.0102 Pa (7.68E-005 mm Hg)
Log Koa (Koawin est ): 8.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000293
Octanol/air (Koa) model: 0.000214
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0105
Mackay model : 0.0229
Octanol/air (Koa) model: 0.0169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.3064 E-12 cm3/molecule-sec
Half-Life = 0.459 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.507 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0167 (Junge-Pankow, Mackay avg)
0.0169 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5133 L/kg (MCI method)
Log Koc: 3.710 (MCI method)
Koc : 1942 L/kg (Kow method)
Log Koc: 3.288 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.725E-002 L/mol-sec
Kb Half-Life at pH 8: 82.486 days
Kb Half-Life at pH 7: 2.258 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.496 (BCF = 313.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5743 days (HL = 0.2665 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.032 (BCF = 107.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.032 (BAF = 107.7)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 5.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1765 hours (73.53 days)
Half-Life from Model Lake : 1.939E+004 hours (807.9 days)
Removal In Wastewater Treatment:
Total removal: 44.74 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.29 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.368 11 1000
Water 16.2 900 1000
Soil 78.6 1.8e+003 1000
Sediment 4.8 8.1e+003 0
Persistence Time: 1.16e+003 hr