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CAS Num: 002883-45-6
SMILES : C=CCC(O)CC=C
CHEM :
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ 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) = 1.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 157.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 170 (Mean VP of Antoine & Grain methods)
BP (exp database): 151 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7221
log Kow used: 1.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4081.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-005 atm-m3/mole (1.31E+000 Pa-m3/mole)
Group Method: 4.55E-006 atm-m3/mole (4.62E-001 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: 2.616E-005 atm-m3/mole (2.651E+000 Pa-m3/mole)
VP: 1.28 mm Hg (source: MPBPVP)
WS: 7.22E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.97 (KowWin est)
Log Kaw used: -3.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8529
Biowin2 (Non-Linear Model) : 0.9265
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1113 (weeks )
Biowin4 (Primary Survey Model) : 3.8153 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6249
Biowin6 (MITI Non-Linear Model): 0.7724
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4138
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): 153 Pa (1.15 mm Hg)
Log Koa (Koawin est ): 5.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-008
Octanol/air (Koa) model: 4.32E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-007
Mackay model : 1.57E-006
Octanol/air (Koa) model: 3.45E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.3102 E-12 cm3/molecule-sec
Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.965 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
1.14E-006 (Junge-Pankow, Mackay avg)
3.45E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.49 L/kg (MCI method)
Log Koc: 1.267 (MCI method)
Koc : 40.12 L/kg (Kow method)
Log Koc: 1.603 (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 = 0.965 (BCF = 9.236 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8312 days (HL = 0.1475 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.923 (BCF = 8.38)
Log BAF Arnot-Gobas method (upper trophic) = 0.923 (BAF = 8.38)
log Kow used: 1.97 (estimated)
Volatilization from Water:
Henry LC: 1.3E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 48.78 hours (2.032 days)
Half-Life from Model Lake : 620.9 hours (25.87 days)
Removal In Wastewater Treatment:
Total removal: 2.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.11 percent
Total to Air: 0.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.418 2.93 1000
Water 36.6 360 1000
Soil 62.9 720 1000
Sediment 0.0953 3.24e+003 0
Persistence Time: 369 hr