This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 93-14-1
SMILES : O(c(c(OC)ccc1)c1)CC(O)CO
CHEM : 1,2-Propanediol, 3-(2-methoxyphenoxy)-
MOL FOR: C10 H14 O4
MOL WT : 198.22
------------------------------ 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) = 0.42
Log Kow (Exper. database match) = 1.39
Exper. Ref: SMITH,JT & VINJAMOORI,DT (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000338 (Modified Grain method)
MP (exp database): 78.5 deg C
BP (exp database): 215 @ 19 mm Hg deg C
Subcooled liquid VP: 8.18E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00109 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2904
log Kow used: 1.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+004 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (2006)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62747 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.44E-011 atm-m3/mole (4.50E-006 Pa-m3/mole)
Group Method: 1.47E-012 atm-m3/mole (1.49E-007 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: 2.272E-010 atm-m3/mole (2.302E-005 Pa-m3/mole)
VP: 2.53E-006 mm Hg (source: MPBPVP)
WS: 2.9E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (exp database)
Log Kaw used: -8.741 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.131
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2345
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9648 (weeks )
Biowin4 (Primary Survey Model) : 3.9749 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9166
Biowin6 (MITI Non-Linear Model): 0.9380
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8825
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): 0.00109 Pa (8.18E-006 mm Hg)
Log Koa (Koawin est ): 10.131
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00275
Octanol/air (Koa) model: 0.00332
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0904
Mackay model : 0.18
Octanol/air (Koa) model: 0.21
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.0120 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.130 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.135 (Junge-Pankow, Mackay avg)
0.21 (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 : 9.614 L/kg (Kow method)
Log Koc: 0.983 (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 = 0.329 (BCF = 2.131 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1400 days (HL = 0.07244 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.436 (BCF = 2.729)
Log BAF Arnot-Gobas method (upper trophic) = 0.436 (BAF = 2.729)
log Kow used: 1.39 (expkow database)
Volatilization from Water:
Henry LC: 4.44E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.857E+007 hours (7.736E+005 days)
Half-Life from Model Lake : 2.025E+008 hours (8.439E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.00101 6.26 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr