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CAS Number: 757245-27-5
SMILES : CC(CCC=C(C)C)CC(=O)O([Na])
CHEM :
MOL FOR: C10 H17 O2 Na1
MOL WT : 192.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16E-007 (Modified Grain method)
Subcooled liquid VP: 9.51E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.058e+004
log Kow used: -0.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 188.89 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.51E-006 atm-m3/mole (5.58E-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: 8.102E-015 atm-m3/mole (8.209E-010 Pa-m3/mole)
VP: 1.62E-009 mm Hg (source: MPBPVP)
WS: 5.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.03 (KowWin est)
Log Kaw used: -3.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.617
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7392
Biowin2 (Non-Linear Model) : 0.7746
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1875 (weeks )
Biowin4 (Primary Survey Model) : 3.9877 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4918
Biowin6 (MITI Non-Linear Model): 0.5052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6227
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): 1.27E-005 Pa (9.51E-008 mm Hg)
Log Koa (Koawin est ): 3.617
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.237
Octanol/air (Koa) model: 1.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.895
Mackay model : 0.95
Octanol/air (Koa) model: 8.13E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.1923 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.377 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.923 (Junge-Pankow, Mackay avg)
8.13E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.18 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 1.378 L/kg (Kow method)
Log Koc: 0.139 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1518 days (HL = 0.7051 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.308 (BCF = 203.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.308 (BAF = 203.1)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 5.51E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 148.7 hours (6.198 days)
Half-Life from Model Lake : 1739 hours (72.45 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0597 0.519 1000
Water 29.1 360 1000
Soil 70.7 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 428 hr