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 Number: 76966-27-3
SMILES : CCC=C(C)C(C)O
CHEM :
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 161.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.707 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 94.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5679
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14110 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-005 atm-m3/mole (2.46E+000 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: 1.871E-005 atm-m3/mole (1.895E+000 Pa-m3/mole)
VP: 0.707 mm Hg (source: MPBPVP)
WS: 5.68E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -3.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8519
Biowin2 (Non-Linear Model) : 0.9245
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
Biowin4 (Primary Survey Model) : 3.8124 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5397
Biowin6 (MITI Non-Linear Model): 0.6570
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5167
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): 84.1 Pa (0.631 mm Hg)
Log Koa (Koawin est ): 5.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.57E-008
Octanol/air (Koa) model: 2.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-006
Mackay model : 2.85E-006
Octanol/air (Koa) model: 2.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.2346 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.348 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):
2.07E-006 (Junge-Pankow, Mackay avg)
2.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.87 L/kg (MCI method)
Log Koc: 1.201 (MCI method)
Koc : 46.15 L/kg (Kow method)
Log Koc: 1.664 (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 = 1.041 (BCF = 10.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5844 days (HL = 0.2604 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.063 (BCF = 11.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.063 (BAF = 11.55)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 2.43E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.84 hours (1.118 days)
Half-Life from Model Lake : 382.4 hours (15.93 days)
Removal In Wastewater Treatment:
Total removal: 3.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0874 0.517 1000
Water 37.7 360 1000
Soil 62.1 720 1000
Sediment 0.0942 3.24e+003 0
Persistence Time: 347 hr