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CAS Number: 9004-65-3
SMILES : C2(C(C(C(COC)C(O2)CO)O)O)COCC1(C(O)C(O)C(OC1CO)COCC(C)O)
CHEM : CELLULOSE, 2-HYDROXYPROPYL METHYL ETHER
MOL FOR: C20 H38 O12
MOL WT : 470.52
------------------------------ 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) = -5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 661.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.89E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-017 (Modified Grain method)
Subcooled liquid VP: 6.57E-017 mm Hg (25 deg C, Mod-Grain method)
: 8.77E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-024 atm-m3/mole (1.85E-019 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: 4.885E-026 atm-m3/mole (4.949E-021 Pa-m3/mole)
VP: 7.89E-020 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.30 (KowWin est)
Log Kaw used: -22.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1021
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2358 (weeks )
Biowin4 (Primary Survey Model) : 4.0263 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8682
Biowin6 (MITI Non-Linear Model): 0.0515
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7306
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.76E-015 Pa (6.57E-017 mm Hg)
Log Koa (Koawin est ): 16.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.42E+008
Octanol/air (Koa) model: 1.64E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.6595 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.65 L/kg (MCI method)
Log Koc: 1.552 (MCI method)
Koc : 0.000522 L/kg (Kow method)
Log Koc: -3.282 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.2556 days (HL = 5.551e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -5.30 (estimated)
Volatilization from Water:
Henry LC: 1.83E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.94E+020 hours (2.892E+019 days)
Half-Life from Model Lake : 7.571E+021 hours (3.154E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.01e-006 1.38 1000
Water 23.5 360 1000
Soil 76.4 720 1000
Sediment 0.0778 3.24e+003 0
Persistence Time: 703 hr