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: 005694-82-6
SMILES : O(CC(O1)CO)C1C=C(CCC=C(C)C)C
CHEM : 1,3-Dioxolane-4-methanol, 2-(2,6-dimethyl-1,5-heptadienyl)-
MOL FOR: C13 H22 O3
MOL WT : 226.32
------------------------------ 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) = 3.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 326.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00176 (Modified Grain method)
Subcooled liquid VP: 2.42E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00322 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 100.8
log Kow used: 3.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3869.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-008 atm-m3/mole (1.51E-003 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: 3.900E-008 atm-m3/mole (3.951E-003 Pa-m3/mole)
VP: 1.32E-005 mm Hg (source: MPBPVP)
WS: 101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (KowWin est)
Log Kaw used: -6.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.735
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1038
Biowin2 (Non-Linear Model) : 0.0026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8417 (weeks )
Biowin4 (Primary Survey Model) : 3.6312 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4094
Biowin6 (MITI Non-Linear Model): 0.1375
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1054
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): 0.00323 Pa (2.42E-005 mm Hg)
Log Koa (Koawin est ): 9.735
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00093
Octanol/air (Koa) model: 0.00133
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0325
Mackay model : 0.0692
Octanol/air (Koa) model: 0.0964
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.1541 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0509 (Junge-Pankow, Mackay avg)
0.0964 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.18 L/kg (MCI method)
Log Koc: 1.508 (MCI method)
Koc : 190.3 L/kg (Kow method)
Log Koc: 2.279 (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 = 1.992 (BCF = 98.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0153 days (HL = 0.9655 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.276 (BCF = 188.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.276 (BAF = 188.8)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 1.49E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.912E+004 hours (2463 days)
Half-Life from Model Lake : 6.45E+005 hours (2.688E+004 days)
Removal In Wastewater Treatment:
Total removal: 13.49 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.31 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 0.0272 0.256 1000
Water 32.1 360 1000
Soil 67.7 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 429 hr