In the publication by Glüge et al.,1 Henry’s law constants for octanol for the SCCPs and MCCPs calculated with COSMOtherm are too low by a factor of 8.78. The outputs from COSMOtherm were in units of bar and we reported them in Pa m3 mol−1, but we used an incorrect conversion factor. The correct values are obtained by adding 0.94 to the logarithmic Henry’s law constants for octanol provided in Tables 3 and 4 of the original publication. The following Tables 1 and 2 provide the correct values.

TABLE 1.

Recommended values for SCCPs for logarithmic Henry’s law constant in water and octanol and logarithmic octanol-water partition coefficient. For references, see the work of Glüge et al.1 Data given in square brackets represent the range of the four isomers considered

Molecular formula log10HW (Pa m 3 / m o l ) log10HO (Pa m 3 / m o l ) log10KOW (-)
Literature value Range COSMOtherm Range COSMOtherm Literature value Range COSMOth.
C10 H20 Cl2  2.70  [1.75, 3.18]  [−3.74, −2.50]    [5.26, 5.73] 
C10 H19 Cl3    [1.18, 2.50]  [−4.09, −3.22]  5.85, 4.95  [4.95, 5.63] 
C10 H18 Cl4  1.25  [0.40, 1.84]  [−4.68, −3.81]  5.93, 4.92, 4.25, 4.56, 5.01, 4.39  [4.94, 5.53] 
C10 H17 Cl5  0.69, 0.42  [−0.83, 1.74]  [−5.76, −4.15]  6.04, 6.2, 4.97, 4.03, 4.35  [4.83, 5.77] 
C10 H16 Cl6    [−0.79, 1.21]  [−6.17, −4.67]  5.22, 3.82, 4.12  [4.95, 5.75] 
C10 H15 Cl7    [−1.87, 0.76]  [−7.18, −5.20]  5.42, 5.47  [5.19, 5.85] 
C10 H14 Cl8    [−2.09, 0.03]  [−7.37, −5.89]    [5.16, 5.82] 
C10 H13 Cl9    [−2.14, −0.45]  [−7.66, −6.50]  5.74, 5.37, 5.68  [5.39, 5.91] 
C11 H22 Cl2    [1.57, 3.27]  [−4.19, −2.97]    [5.64, 6.25] 
C11 H21 Cl3    [1.07, 2.50]  [−4.52, −3.72]  5.29  [5.42, 6.18] 
C11 H20 Cl4  0.8  [0.50, 1.88]  [−5.11, −4.26]  5.93, 5.31  [5.39, 6.11] 
C11 H19 Cl5  0.16, 0.1 7   [−0.71, 1.77]  [−6.02, −4.64]  6.04, 6.2, 6.4, 5.22  [5.19, 6.27] 
C11 H18 Cl6    [−1.76, 1.07]  [−7.08, −5.34]  6.4, 5.43  [5.20, 6.26] 
C11 H17 Cl7    [−1.75, 0.77]  [−7.56, −5.63]    [5.22, 6.38] 
C11 H16 Cl8    [−2.87, 0.19]  [−8.63, −6.27]  5.68  [5.23, 6.34] 
C11 H15 Cl9    [−2.97, −0.20]  [−8.74, −6.69]    [5.63, 6.45] 
C11 H14 Cl10    [−2.29, −1.14]  [−8.39, −7.66]  6.19  [5.96, 6.37] 
C12 H24 Cl2  2.81  [1.87, 3.35]  [−4.61, −3.59]    [6.16, 6.78] 
C12 H23 Cl3    [1.24, 2.70]  [−5.00, −4.13]    [5.97, 6.72] 
C12 H22 Cl4    [0.70, 1.95]  [−5.63, −4.74]  5.65  [6.02, 6.61] 
C12 H21 Cl5  0.14  [−0.35, 1.96]  [−6.33, −5.04]  5.66  [5.85, 6.84] 
C12 H20 Cl6    [−1.48, 1.11]  [−7.30, −5.83]  6.4, 6.61, 6.77, 5.62, 6.2  [5.69, 6.78] 
C12 H19 Cl7    [−1.88, 1.03]  [−7.96, −6.01]  7.0, 5.76  [5.80, 6.90] 
C12 H18 Cl8    [−2.61, 0.44]  [−8.86, −6.60]  7.0, 5.97  [5.64, 6.88] 
C12 H17 Cl9    [−3.12, 0.10]  [−9.32, −6.98]    [5.72, 6.92] 
C12 H16 Cl10    [−3.50, −0.71]  [−9.68, −7.75]  6.4, 6.6  [6.03, 6.92] 
C13 H26 Cl2    [1.51, 3.45]  [−5.35, −3.87]    [6.72, 7.32] 
C13 H25 Cl3    [0.09, 2.68]  [−6.30, −4.63]    [6.25, 7.30] 
C13 H24 Cl4    [0.10, 2.04]  [−6.22, −5.21]  5.99  [6.18, 7.14] 
C13 H23 Cl5    [−0.30, 2.06]  [−6.70, −5.46]  6.61, 5.98, 6.93  [6.25, 7.34] 
C13 H22 Cl6    [−1.21, 1.12]  [−7.60, −6.37]  6.77, 7.00, 5.76  [6.16, 7.35] 
C13 H21 Cl7    [−2.41, 1.20]  [−8.63, −6.39]  7.14, 5.95  [6.08, 7.41] 
C13 H20 Cl8    [−2.67, 0.48]  [−9.55, −7.10]  6.18, 7.3  [6.49, 7.40] 
C13 H19 Cl9    [−3.16, 0.23]  [−9.54, −7.39]    [5.85, 7.45] 
C13 H18 Cl10    [−3.25, −0.67]  [−9.97, −8.27]    [6.33, 7.43] 
C13 H17 Cl11    [−3.83, −0.73]  [−10.7, −8.42]  6.74, 8.01, 8.69  [6.73, 7.53] 
Molecular formula log10HW (Pa m 3 / m o l ) log10HO (Pa m 3 / m o l ) log10KOW (-)
Literature value Range COSMOtherm Range COSMOtherm Literature value Range COSMOth.
C10 H20 Cl2  2.70  [1.75, 3.18]  [−3.74, −2.50]    [5.26, 5.73] 
C10 H19 Cl3    [1.18, 2.50]  [−4.09, −3.22]  5.85, 4.95  [4.95, 5.63] 
C10 H18 Cl4  1.25  [0.40, 1.84]  [−4.68, −3.81]  5.93, 4.92, 4.25, 4.56, 5.01, 4.39  [4.94, 5.53] 
C10 H17 Cl5  0.69, 0.42  [−0.83, 1.74]  [−5.76, −4.15]  6.04, 6.2, 4.97, 4.03, 4.35  [4.83, 5.77] 
C10 H16 Cl6    [−0.79, 1.21]  [−6.17, −4.67]  5.22, 3.82, 4.12  [4.95, 5.75] 
C10 H15 Cl7    [−1.87, 0.76]  [−7.18, −5.20]  5.42, 5.47  [5.19, 5.85] 
C10 H14 Cl8    [−2.09, 0.03]  [−7.37, −5.89]    [5.16, 5.82] 
C10 H13 Cl9    [−2.14, −0.45]  [−7.66, −6.50]  5.74, 5.37, 5.68  [5.39, 5.91] 
C11 H22 Cl2    [1.57, 3.27]  [−4.19, −2.97]    [5.64, 6.25] 
C11 H21 Cl3    [1.07, 2.50]  [−4.52, −3.72]  5.29  [5.42, 6.18] 
C11 H20 Cl4  0.8  [0.50, 1.88]  [−5.11, −4.26]  5.93, 5.31  [5.39, 6.11] 
C11 H19 Cl5  0.16, 0.1 7   [−0.71, 1.77]  [−6.02, −4.64]  6.04, 6.2, 6.4, 5.22  [5.19, 6.27] 
C11 H18 Cl6    [−1.76, 1.07]  [−7.08, −5.34]  6.4, 5.43  [5.20, 6.26] 
C11 H17 Cl7    [−1.75, 0.77]  [−7.56, −5.63]    [5.22, 6.38] 
C11 H16 Cl8    [−2.87, 0.19]  [−8.63, −6.27]  5.68  [5.23, 6.34] 
C11 H15 Cl9    [−2.97, −0.20]  [−8.74, −6.69]    [5.63, 6.45] 
C11 H14 Cl10    [−2.29, −1.14]  [−8.39, −7.66]  6.19  [5.96, 6.37] 
C12 H24 Cl2  2.81  [1.87, 3.35]  [−4.61, −3.59]    [6.16, 6.78] 
C12 H23 Cl3    [1.24, 2.70]  [−5.00, −4.13]    [5.97, 6.72] 
C12 H22 Cl4    [0.70, 1.95]  [−5.63, −4.74]  5.65  [6.02, 6.61] 
C12 H21 Cl5  0.14  [−0.35, 1.96]  [−6.33, −5.04]  5.66  [5.85, 6.84] 
C12 H20 Cl6    [−1.48, 1.11]  [−7.30, −5.83]  6.4, 6.61, 6.77, 5.62, 6.2  [5.69, 6.78] 
C12 H19 Cl7    [−1.88, 1.03]  [−7.96, −6.01]  7.0, 5.76  [5.80, 6.90] 
C12 H18 Cl8    [−2.61, 0.44]  [−8.86, −6.60]  7.0, 5.97  [5.64, 6.88] 
C12 H17 Cl9    [−3.12, 0.10]  [−9.32, −6.98]    [5.72, 6.92] 
C12 H16 Cl10    [−3.50, −0.71]  [−9.68, −7.75]  6.4, 6.6  [6.03, 6.92] 
C13 H26 Cl2    [1.51, 3.45]  [−5.35, −3.87]    [6.72, 7.32] 
C13 H25 Cl3    [0.09, 2.68]  [−6.30, −4.63]    [6.25, 7.30] 
C13 H24 Cl4    [0.10, 2.04]  [−6.22, −5.21]  5.99  [6.18, 7.14] 
C13 H23 Cl5    [−0.30, 2.06]  [−6.70, −5.46]  6.61, 5.98, 6.93  [6.25, 7.34] 
C13 H22 Cl6    [−1.21, 1.12]  [−7.60, −6.37]  6.77, 7.00, 5.76  [6.16, 7.35] 
C13 H21 Cl7    [−2.41, 1.20]  [−8.63, −6.39]  7.14, 5.95  [6.08, 7.41] 
C13 H20 Cl8    [−2.67, 0.48]  [−9.55, −7.10]  6.18, 7.3  [6.49, 7.40] 
C13 H19 Cl9    [−3.16, 0.23]  [−9.54, −7.39]    [5.85, 7.45] 
C13 H18 Cl10    [−3.25, −0.67]  [−9.97, −8.27]    [6.33, 7.43] 
C13 H17 Cl11    [−3.83, −0.73]  [−10.7, −8.42]  6.74, 8.01, 8.69  [6.73, 7.53] 
TABLE 2.

Recommended property values for MCCPs. Data given in square brackets represent the range of the four isomers considered

Molecular formula log10PL (Pa) SW ( μ g/L) SO (g/L) log10HW (Pa m3/mol) log10HO (Pa m3/mol) log10KOW (-)
C14 H29 Cl1  [−0.97, −0.90]  [3.65, 4.57]  [274, 275]  [3.81, 3.84]  [−4.10, −4.03]  [7.66, 7.76] 
C14 H27 Cl3  [−3.88, −1.89]  [5.02, 40.4]  [297, 412]  [−0.01, 2.89]  [−6.94, −5.04]  [6.77, 7.80] 
C14 H25 Cl5  [−4.10, −2.83]  [3.86, 34.4]  [329, 550]  [−0.05, 2.15]  [−7.20, −5.93]  [6.88, 7.89] 
C14 H23 Cl7  [−6.06, −3.83]  [3.16, 44.5]  [219, 524]  [−2.06, 1.31]  [−8.94, −6.86]  [6.57, 7.97] 
C14 H21 Cl9  [−7.28, −4.83]  [2.78, 272]  [366, 560]  [−3.03, 0.43]  [−10.4, −7.76]  [6.21, 7.99] 
C14 H19 Cl11  [−7.84, −6.18]  [2.60, 87.0]  [431, 670]  [−4.01, −0.83]  [−11.1, −9.13]  [6.87, 8.09] 
C14 H18 Cl12  [−8.08, −6.78]  [1.90, 68.2]  [291, 668]  [−4.13, −1.28]  [−11.2, −9.51]  [6.94, 8.03] 
C15 H31 Cl1  [−1.45, −1.40]  [1.02, 1.20]  [265, 267]  [3.92, 3.93]  [−4.56, −4.50]  [8.22, 8.29] 
C15 H29 Cl3  [−3.99, −2.41]  [1.56, 9.88]  [297, 403]  [0.51, 2.85]  [−7.03, −5.55]  [7.37, 8.30] 
C15 H27 Cl5  [−5.12, −3.29]  [1.12, 13.8]  [251, 486]  [−0.68, 2.25]  [−7.99, −6.37]  [7.14, 8.41] 
C15 H25 Cl7  [−6.46, −4.28]  [0.93, 17.0]  [228, 484]  [−2.05, 1.41]  [−9.24, −7.28]  [6.99, 8.48] 
C15 H23 Cl9  [−7.54, −5.25]  [0.72, 7.38]  [300, 579]  [−2.69, 0.60]  [−10.7, −8.17]  [7.61, 8.55] 
C15 H21 Cl11  [−7.96, −6.59]  [0.89, 68.1]  [384, 596]  [−4.03, −0.77]  [−11.1, −9.53]  [6.88, 8.54] 
C15 H19 Cl13  [−9.20, −7.43]  [0.50, 16.1]  [287, 639]  [−4.58, −1.31]  [−12.3, −10.1]  [7.53, 8.62] 
C16 H33 Cl1  [−1.96, −1.85]  [0.26, 0.35]  [256, 256]  [4.02, 4.03]  [−5.02, −4.91]  [8.73, 8.84] 
C16 H31 Cl3  [−4.82, −2.86]  [0.38, 3.13]  [296, 390]  [0.20, 3.08]  [−7.85, −5.95]  [7.86, 8.87] 
C16 H29 Cl5  [−5.28, −3.78]  [0.29, 4.81]  [263, 541]  [−0.37, 2.36]  [−8.19, −6.83]  [7.61, 8.96] 
C16 H27 Cl7  [−6.88, −4.78]  [0.28, 6.89]  [206, 534]  [−2.05, 1.43]  [−9.84, −7.79]  [7.34, 9.00] 
C16 H25 Cl9  [−7.88, −5.70]  [0.22, 11.8]  [294, 547]  [−3.22, 0.70]  [−10.7, −8.60]  [7.27, 9.06] 
C16 H23 Cl11  [−8.84, −6.71]  [0.19, 27.8]  [333, 522]  [−4.13, −0.20]  [−11.9, −9.52]  [7.20, 9.09] 
C16 H21 Cl13  [−9.71, −7.73]  [0.15, 42.2]  [289, 1070]  [−5.43, −1.09]  −13.1, −10.4]  [7.45, 9.12] 
C17 H35 Cl1  [−2.45, −2.38]  [0.07, 0.09]  [247, 248]  [4.09, 4.13]  [−5.48, −5.40]  [9.28, 9.37] 
C17 H33 Cl3  [−4.88, −3.32]  [0.10, 0.84]  [292, 374]  [0.73, 3.17]  [−7.89, −6.39]  [8.41, 9.43] 
C17 H31 Cl5  [−5.93, −4.30]  [0.08, 1.51]  [230, 556]  [−0.49, 2.43]  [−8.73, −7.33]  [8.04, 9.52] 
C17 H29 Cl7  [−7.40, −5.21]  [0.08, 3.28]  [179, 497]  [−2.24, 1.58]  [−10.3, −8.19]  [7.59, 9.53] 
C17 H27 Cl9  [−8.46, −6.12]  [0.08, 12.7]  [364, 557]  [−3.82, 0.71]  [−11.5, −9.11]  [7.35, 9.58] 
C17 H25 Cl11  [−9.03, −7.14]  [0.04, 11.5]  [318, 587]  [−4.30, 0.05]  [−12.1, −9.92]  [7.57, 9.72] 
C17 H23 Cl13  [−10.3, −8.18]  [0.04, 5.37]  [289, 508]  [−4.64, −0.92]  [−13.2, −10.9]  [7.87, 9.69] 
C17 H21 Cl15  [−11.2, −9.33]  [0.02, 1.71]  [259, 980]  [−5.54, −1.81]  [−14.5, −11.9]  [8.74, 9.85] 
Molecular formula log10PL (Pa) SW ( μ g/L) SO (g/L) log10HW (Pa m3/mol) log10HO (Pa m3/mol) log10KOW (-)
C14 H29 Cl1  [−0.97, −0.90]  [3.65, 4.57]  [274, 275]  [3.81, 3.84]  [−4.10, −4.03]  [7.66, 7.76] 
C14 H27 Cl3  [−3.88, −1.89]  [5.02, 40.4]  [297, 412]  [−0.01, 2.89]  [−6.94, −5.04]  [6.77, 7.80] 
C14 H25 Cl5  [−4.10, −2.83]  [3.86, 34.4]  [329, 550]  [−0.05, 2.15]  [−7.20, −5.93]  [6.88, 7.89] 
C14 H23 Cl7  [−6.06, −3.83]  [3.16, 44.5]  [219, 524]  [−2.06, 1.31]  [−8.94, −6.86]  [6.57, 7.97] 
C14 H21 Cl9  [−7.28, −4.83]  [2.78, 272]  [366, 560]  [−3.03, 0.43]  [−10.4, −7.76]  [6.21, 7.99] 
C14 H19 Cl11  [−7.84, −6.18]  [2.60, 87.0]  [431, 670]  [−4.01, −0.83]  [−11.1, −9.13]  [6.87, 8.09] 
C14 H18 Cl12  [−8.08, −6.78]  [1.90, 68.2]  [291, 668]  [−4.13, −1.28]  [−11.2, −9.51]  [6.94, 8.03] 
C15 H31 Cl1  [−1.45, −1.40]  [1.02, 1.20]  [265, 267]  [3.92, 3.93]  [−4.56, −4.50]  [8.22, 8.29] 
C15 H29 Cl3  [−3.99, −2.41]  [1.56, 9.88]  [297, 403]  [0.51, 2.85]  [−7.03, −5.55]  [7.37, 8.30] 
C15 H27 Cl5  [−5.12, −3.29]  [1.12, 13.8]  [251, 486]  [−0.68, 2.25]  [−7.99, −6.37]  [7.14, 8.41] 
C15 H25 Cl7  [−6.46, −4.28]  [0.93, 17.0]  [228, 484]  [−2.05, 1.41]  [−9.24, −7.28]  [6.99, 8.48] 
C15 H23 Cl9  [−7.54, −5.25]  [0.72, 7.38]  [300, 579]  [−2.69, 0.60]  [−10.7, −8.17]  [7.61, 8.55] 
C15 H21 Cl11  [−7.96, −6.59]  [0.89, 68.1]  [384, 596]  [−4.03, −0.77]  [−11.1, −9.53]  [6.88, 8.54] 
C15 H19 Cl13  [−9.20, −7.43]  [0.50, 16.1]  [287, 639]  [−4.58, −1.31]  [−12.3, −10.1]  [7.53, 8.62] 
C16 H33 Cl1  [−1.96, −1.85]  [0.26, 0.35]  [256, 256]  [4.02, 4.03]  [−5.02, −4.91]  [8.73, 8.84] 
C16 H31 Cl3  [−4.82, −2.86]  [0.38, 3.13]  [296, 390]  [0.20, 3.08]  [−7.85, −5.95]  [7.86, 8.87] 
C16 H29 Cl5  [−5.28, −3.78]  [0.29, 4.81]  [263, 541]  [−0.37, 2.36]  [−8.19, −6.83]  [7.61, 8.96] 
C16 H27 Cl7  [−6.88, −4.78]  [0.28, 6.89]  [206, 534]  [−2.05, 1.43]  [−9.84, −7.79]  [7.34, 9.00] 
C16 H25 Cl9  [−7.88, −5.70]  [0.22, 11.8]  [294, 547]  [−3.22, 0.70]  [−10.7, −8.60]  [7.27, 9.06] 
C16 H23 Cl11  [−8.84, −6.71]  [0.19, 27.8]  [333, 522]  [−4.13, −0.20]  [−11.9, −9.52]  [7.20, 9.09] 
C16 H21 Cl13  [−9.71, −7.73]  [0.15, 42.2]  [289, 1070]  [−5.43, −1.09]  −13.1, −10.4]  [7.45, 9.12] 
C17 H35 Cl1  [−2.45, −2.38]  [0.07, 0.09]  [247, 248]  [4.09, 4.13]  [−5.48, −5.40]  [9.28, 9.37] 
C17 H33 Cl3  [−4.88, −3.32]  [0.10, 0.84]  [292, 374]  [0.73, 3.17]  [−7.89, −6.39]  [8.41, 9.43] 
C17 H31 Cl5  [−5.93, −4.30]  [0.08, 1.51]  [230, 556]  [−0.49, 2.43]  [−8.73, −7.33]  [8.04, 9.52] 
C17 H29 Cl7  [−7.40, −5.21]  [0.08, 3.28]  [179, 497]  [−2.24, 1.58]  [−10.3, −8.19]  [7.59, 9.53] 
C17 H27 Cl9  [−8.46, −6.12]  [0.08, 12.7]  [364, 557]  [−3.82, 0.71]  [−11.5, −9.11]  [7.35, 9.58] 
C17 H25 Cl11  [−9.03, −7.14]  [0.04, 11.5]  [318, 587]  [−4.30, 0.05]  [−12.1, −9.92]  [7.57, 9.72] 
C17 H23 Cl13  [−10.3, −8.18]  [0.04, 5.37]  [289, 508]  [−4.64, −0.92]  [−13.2, −10.9]  [7.87, 9.69] 
C17 H21 Cl15  [−11.2, −9.33]  [0.02, 1.71]  [259, 980]  [−5.54, −1.81]  [−14.5, −11.9]  [8.74, 9.85] 
1.
J.
Glüge
,
C.
Bogdal
,
M.
Scheringer
,
A. M.
Buser
, and
K.
Hungerbühler
, “
Calculation of physicochemical properties for short- and medium-chain chlorinated paraffins
,”
J. Phys. Chem. Ref. Data
42
(
2
),
023103
(
2013
).