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CAS Number: 10080-68-9
SMILES : O=C(OCC)C=CCO
CHEM :
MOL FOR: C6 H10 O3
MOL WT : 130.14
------------------------------ 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) = 0.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0362 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.82 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.141e+005
log Kow used: 0.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6069e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.03E-009 atm-m3/mole (7.13E-004 Pa-m3/mole)
Group Method: 1.94E-009 atm-m3/mole (1.97E-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: 2.895E-008 atm-m3/mole (2.934E-003 Pa-m3/mole)
VP: 0.0362 mm Hg (source: MPBPVP)
WS: 2.14E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.17 (KowWin est)
Log Kaw used: -6.542 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.712
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0185
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2117 (weeks )
Biowin4 (Primary Survey Model) : 4.0184 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9415
Biowin6 (MITI Non-Linear Model): 0.9591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9661
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): 4.37 Pa (0.0328 mm Hg)
Log Koa (Koawin est ): 6.712
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-007
Octanol/air (Koa) model: 1.26E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.48E-005
Mackay model : 5.49E-005
Octanol/air (Koa) model: 0.000101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.8107 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 27.4707 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.173 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.98E-005 (Junge-Pankow, Mackay avg)
0.000101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.701 L/kg (MCI method)
Log Koc: 0.231 (MCI method)
Koc : 3.484 L/kg (Kow method)
Log Koc: 0.542 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec
Kb Half-Life at pH 8: 2.486 years
Kb Half-Life at pH 7: 24.859 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.1505 days (HL = 0.007071 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9272)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9272)
log Kow used: 0.17 (estimated)
Volatilization from Water:
Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.443E+005 hours (1.435E+004 days)
Half-Life from Model Lake : 3.756E+006 hours (1.565E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0429 8.52 1000
Water 37.3 360 1000
Soil 62.6 720 1000
Sediment 0.0709 3.24e+003 0
Persistence Time: 577 hr