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: 056836-93-2
SMILES : OC(C(C)Cc(cccc1)c1)C
CHEM : Benzenepropanol, .alpha.,.beta.-dimethyl-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 251.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00296 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.395 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 716.5
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 980.46 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.75E-007 atm-m3/mole (6.84E-002 Pa-m3/mole)
Group Method: 5.73E-007 atm-m3/mole (5.81E-002 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: 8.928E-007 atm-m3/mole (9.047E-002 Pa-m3/mole)
VP: 0.00296 mm Hg (source: MPBPVP)
WS: 717 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -4.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.449
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0108
Biowin2 (Non-Linear Model) : 0.9848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9433 (weeks )
Biowin4 (Primary Survey Model) : 3.6766 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2695
Biowin6 (MITI Non-Linear Model): 0.2898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0972
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): 0.385 Pa (0.00289 mm Hg)
Log Koa (Koawin est ): 7.449
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.79E-006
Octanol/air (Koa) model: 6.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000281
Mackay model : 0.000622
Octanol/air (Koa) model: 0.000552
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.7552 E-12 cm3/molecule-sec
Half-Life = 0.602 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.229 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000452 (Junge-Pankow, Mackay avg)
0.000552 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 178.8 L/kg (MCI method)
Log Koc: 2.252 (MCI method)
Koc : 129.5 L/kg (Kow method)
Log Koc: 2.112 (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 = 1.320 (BCF = 20.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8804 days (HL = 0.1317 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.507 (BCF = 32.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.507 (BAF = 32.13)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1311 hours (54.62 days)
Half-Life from Model Lake : 1.441E+004 hours (600.3 days)
Removal In Wastewater Treatment:
Total removal: 4.89 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.13 14.5 1000
Water 25.7 360 1000
Soil 73 720 1000
Sediment 0.225 3.24e+003 0
Persistence Time: 475 hr