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CAS Number: 88917-22-0
SMILES : O=C(C)OC(C)COC(C)COC
CHEM : Propanol, 1(or 2)-(2-methoxymethylethoxy)-, acetate
MOL FOR: C9 H18 O4
MOL WT : 190.24
------------------------------ 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) = 0.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 48.1 (Mean VP of Antoine & Grain methods)
BP (exp database): 200 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.34e+004
log Kow used: 0.66 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.94e+005 mg/L (25 deg C)
Exper. Ref: DOW CHEMICAL COMPANY (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.727e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-008 atm-m3/mole (7.56E-003 Pa-m3/mole)
Group Method: 2.94E-009 atm-m3/mole (2.98E-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: 6.744E-006 atm-m3/mole (6.833E-001 Pa-m3/mole)
VP: 0.361 mm Hg (source: MPBPVP)
WS: 1.34E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.66 (KowWin est)
Log Kaw used: -5.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.176
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1364
Biowin2 (Non-Linear Model) : 0.0778
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9016 (weeks )
Biowin4 (Primary Survey Model) : 3.7827 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4920
Biowin6 (MITI Non-Linear Model): 0.5007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1046
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): 44 Pa (0.33 mm Hg)
Log Koa (Koawin est ): 6.176
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.82E-008
Octanol/air (Koa) model: 3.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.46E-006
Mackay model : 5.45E-006
Octanol/air (Koa) model: 2.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.5957 E-12 cm3/molecule-sec
Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.820 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.96E-006 (Junge-Pankow, Mackay avg)
2.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 11.05 L/kg (Kow method)
Log Koc: 1.043 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9829 days (HL = 0.0104 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.032)
Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.032)
log Kow used: 0.66 (estimated)
Volatilization from Water:
Henry LC: 2.94E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.747E+005 hours (1.144E+004 days)
Half-Life from Model Lake : 2.997E+006 hours (1.249E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0585 7.64 1000
Water 31.1 360 1000
Soil 68.7 720 1000
Sediment 0.0701 3.24e+003 0
Persistence Time: 613 hr