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: 51-03-6
SMILES : O(c(c(O1)cc(c2CCC)COCCOCCOCCCC)c2)C1
CHEM : 1,3-Benzodioxole, 5- 2-(2-butoxyethoxy)ethoxy methyl -6-propyl-
MOL FOR: C19 H30 O5
MOL WT : 338.45
------------------------------ 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) = 4.29
Log Kow (Exper. database match) = 4.75
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000696 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 180 @ 1 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6384
log Kow used: 4.75 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 14.3 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1961 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.89E-011 atm-m3/mole (9.01E-006 Pa-m3/mole)
Group Method: 2.45E-009 atm-m3/mole (2.48E-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: 3.641E-006 atm-m3/mole (3.690E-001 Pa-m3/mole)
VP: 5.22E-006 mm Hg (source: MPBPVP)
WS: 0.638 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (exp database)
Log Kaw used: -8.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.190
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0287
Biowin2 (Non-Linear Model) : 0.0057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5325 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6850 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4210
Biowin6 (MITI Non-Linear Model): 0.2282
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2886
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): 0.000696 Pa (5.22E-006 mm Hg)
Log Koa (Koawin est ): 13.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00431
Octanol/air (Koa) model: 3.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.135
Mackay model : 0.256
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.0380 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.199 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.196 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 634.8 L/kg (MCI method)
Log Koc: 2.803 (MCI method)
Koc : 2469 L/kg (Kow method)
Log Koc: 3.393 (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 = 1.427 (BCF = 26.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2087 days (HL = 0.6185 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.396 (BCF = 249.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.397 (BAF = 249.4)
log Kow used: 4.75 (expkow database)
Volatilization from Water:
Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.396E+005 hours (1.832E+004 days)
Half-Life from Model Lake : 4.796E+006 hours (1.998E+005 days)
Removal In Wastewater Treatment:
Total removal: 68.23 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.62 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 0.0159 2.4 1000
Water 13.2 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.462 8.1e+003 0
Persistence Time: 1.63e+003 hr