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 Num: 004359-31-3
SMILES : c(ccc1C(OC2C)OC2C)cc1
CHEM : 1,3-DIOXOLANE, 4,5-DIMETHYL-2-PHENYL-
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0211 (Modified Grain method)
VP (Pa, 25 deg C) : 2.82 (Modified Grain method)
Subcooled liquid VP: 0.0226 mm Hg (25 deg C, Mod-Grain method)
: 3.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 799.7
log Kow used: 2.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 718.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.17E-006 atm-m3/mole (3.21E-001 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: 6.188E-006 atm-m3/mole (6.270E-001 Pa-m3/mole)
VP: 0.0211 mm Hg (source: MPBPVP)
WS: 800 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (KowWin est)
Log Kaw used: -3.887 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.047
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0961
Biowin2 (Non-Linear Model) : 0.0101
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8100 (weeks )
Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2419
Biowin6 (MITI Non-Linear Model): 0.1006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0155
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): 3.01 Pa (0.0226 mm Hg)
Log Koa (Koawin est ): 6.047
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-007
Octanol/air (Koa) model: 2.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.6E-005
Mackay model : 7.96E-005
Octanol/air (Koa) model: 2.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1362 E-12 cm3/molecule-sec
Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.78E-005 (Junge-Pankow, Mackay avg)
2.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 133.5 L/kg (MCI method)
Log Koc: 2.126 (MCI method)
Koc : 86.83 L/kg (Kow method)
Log Koc: 1.939 (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 v3.00):
Log BCF from regression-based method = 1.094 (BCF = 12.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0226 days (HL = 0.09493 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.014 (BCF = 10.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.014 (BAF = 10.33)
log Kow used: 2.16 (estimated)
Volatilization from Water:
Henry LC: 3.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 247.9 hours (10.33 days)
Half-Life from Model Lake : 2817 hours (117.4 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.881 9.12 1000
Water 27.2 360 1000
Soil 71.8 720 1000
Sediment 0.193 3.24e+003 0
Persistence Time: 446 hr